Molecule Details

DAR-DIA-0d514e7d-20 View Submission
C[C@H]1COc2c(cc(Cl)cc2N2CCOCC2)[C@@H]1C(=O)Nc1cncc2ccccc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
C[C@H]1COc2c(cc(Cl)cc2N2CCOCC2)[C@@H]1C(=O)Nc1cncc2ccccc12
MW: 437.15
Fraction sp3: 0.33
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 63.69
cLogP: 4.48
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2

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C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-5

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-6

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C[C@H]1COc2c(cc(Cl)cc2N2CCCC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-23
0.844

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C[C@H]1COc2c(cc(Cl)cc2N2CCN(C)CC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-22
0.809

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C[C@H]1COc2c(cc(Cl)cc2N2CCNCC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-21
0.800

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C[C@H]1COc2c(NC3CC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-7
0.640

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COc1cc(Cl)cc2c1OC[C@H](C)[C@H]2C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-1
0.636

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COc1cc(Cl)cc2c1OC[C@@H](C)[C@H]2C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-2
0.636

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CC(C)Cc1cc(Cl)cc2c1OC[C@H](C)[C@H]2C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-24
0.634

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C[C@H]1COc2c(OC(C)(C)C)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-19
0.630

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C[C@H]1COc2c(-c3ccccc3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-9
0.630

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C[C@H]1COc2c(OC3CC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-6
0.624

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C[C@H]1COc2c(OC(F)(F)F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-18
0.612

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C[C@H]1COc2c(-c3ccc(F)cc3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-13
0.612

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C[C@H]1COc2c(-c3cc(F)cc(F)c3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-17
0.612

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C[C@H]1COc2c(-c3cc(F)ccc3F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-15
0.604

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C[C@H]1COc2c(OC3CCCC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-4
0.600

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C[C@H]1COc2c(NC3CCCC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-5
0.600

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C[C@H]1COc2c(-c3ccccc3F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-16
0.600

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C[C@H]1COc2c(-c3ccc(F)cc3F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-12
0.594

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C[C@H]1COc2c(Nc3cnn(C)c3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-10
0.593

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C[C@H]1COc2c(-c3cccc(F)c3F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-14
0.589

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C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-7
0.570

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C[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-11
0.570

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CC1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-4
0.570

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C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-5
0.570

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C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-14
0.570

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

BRU-THA-01b12488-1
0.570

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-13
0.570

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-6
0.570

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C[C@H]1COc2cc(F)c(F)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ROB-UNI-8bf7c232-1
0.524

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C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ALF-EVA-5b152d2f-6
0.524

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C[C@H]1COc2ccc(C#N)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-8
0.500

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C[C@@H]1COc2ccc(C#N)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-11
0.500

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C[C@H]1Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-34
0.471

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C[C@@H]1Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-35
0.471

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O=C(Nc1cncc2ccccc12)[C@@H]1COc2c(O)cc(Cl)cc21

MAR-UCB-6ab2ec87-4
0.471

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CC(C)(O)C1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

BEN-BAS-5c03e89e-1
0.459

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CC1NC(=O)c2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-22e8b45a-4
0.454

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C[C@@H]1NC(=O)c2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-777f5926-1
0.454

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CN1C(=O)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-45817b9b-2
0.450

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CCCN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-4
0.446

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2N1

MAT-POS-f39f51fd-1
0.444

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C[C@H]1CNc2cc(F)c(F)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ROB-UNI-7b37d95b-1
0.444

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C[C@H]1Nc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

MAR-UCB-6ab2ec87-2
0.443

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CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-6
0.442

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21

EDJ-MED-e4b030d8-5
0.441

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NCC1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAK-UNK-8be7dca9-3
0.441

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CCN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-3
0.441

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O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

PET-UNK-c0891748-6
0.440

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

PET-UNK-c0891748-12
0.440

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CC1(C)COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-15
0.440

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CC1(C)COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-3
0.440

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.438

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O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cc(O)cc21

FRA-DIA-0fa076fe-2
0.438

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O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.438

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O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.438

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.438

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O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccc(Cl)cc21

EDJ-MED-1981ceba-1
0.437

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Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-18
0.436

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O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2OC2CC21

DAR-DIA-0d514e7d-33
0.436

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(=O)N3CCOCC3)cc(Cl)cc21

KAD-UNI-877d7bed-10
0.435

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1
0.435

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-2
0.435

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.435

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CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAR-UCB-6ab2ec87-6
0.435

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.435

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CNC(=O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-10
0.435

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O=C(O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-7
0.434

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CC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-c11c1343-1
0.432

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CC(C)(O)C1C=Nc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

BEN-BAS-5c03e89e-2
0.432

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CC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

ALP-POS-966f8da6-2
0.432

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CC(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

EDG-MED-5d232de5-4
0.432

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CC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

EDG-MED-5d232de5-3
0.432

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O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

ALP-UNI-3735e77e-2
0.431

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O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

RAL-THA-05e671eb-16
0.431

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CC(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAR-UCB-6ab2ec87-7
0.431

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CN(C)C(=O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-9
0.431

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CN(C)C(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-4
0.430

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NC(=O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-8
0.430

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COc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

MAT-POS-43fe65f4-1
0.429

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.429

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.429

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O=C(Nc1cncc2ccccc12)C1CCN(CCO)c2ccc(Cl)cc21

RAL-THA-4aa06b95-6
0.429

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COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-7
0.429

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O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)N1CCOCC1

EDJ-MED-487c5e9f-7
0.429

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COCCCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-13
0.427

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COCCCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-14
0.427

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COCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-17
0.427

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CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-2
0.427

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CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-6
0.427

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O=C(Nc1cncc2ccccc12)C1CCOc2c(O)cc(Cl)cc21

ALP-POS-ce760d3f-1
0.427

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CN1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

EDG-MED-5d232de5-5
0.427

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C[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-12
0.427

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CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-fb82b63d-3
0.427

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CN1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

EDG-MED-5d232de5-6
0.427

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CC1(C)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-2e8b2191-2
0.427

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CC1(C)C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ADA-UCB-dc2b944c-16
0.427

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COc1cc(Cl)cc2c1OC[C@@H](C)[C@@]2(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-26
0.426

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COc1cc(Cl)cc2c1OC[C@H](C)[C@@]2(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-25
0.426

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N#Cc1cc(Cl)cc2c1NC(=O)CC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-13
0.425

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O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2[C@@H]2OC[C@H]1O2

RAL-THA-c9f97604-2
0.425

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Discussion:

Contributor: Daren Fearon, Diamond Light Source - Sun, 25 Oct 2020 23:15:53 +0000