Molecule Details

DAR-DIA-23e5a6a0-13 View Submission
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(COC4)N3)cc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(COC4)N3)cc(Cl)cc21
MW: 415.13
Fraction sp3: 0.43
HBA: 6
HBD: 2
Rotatable Bonds: 4
TPSA: 81.71
cLogP: 3.02
Covalent Warhead: ✗
Covalent Fragment: ✗

Oxetanes, thietanes

Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-7

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15

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Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(CC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-15
0.876

View
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-12
0.857

View
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CCC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-11
0.771

View
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(CC4)CN3)cc(Cl)cc21

DAR-DIA-23e5a6a0-14
0.727

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(COC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-3
0.670

View
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(COC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-18
0.621

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-5
0.593

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Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(CC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-20
0.587

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-2
0.582

View
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-17
0.570

View
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CCC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-16
0.532

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CCC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-1
0.522

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.520

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.520

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.520

View
Cc1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-3
0.520

View
Cc1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-4
0.520

View
O=C1CC(Oc2cc(Cl)cc3c2OCC[C@@H]3C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-05e51b3f-11
0.514

View
O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-50c39ae8-8
0.514

View
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(CC4)CN3)cc(Cl)cc21

DAR-DIA-23e5a6a0-19
0.513

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-26
0.495

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CC4)CN3)cc(Cl)cc21

DAR-DIA-23e5a6a0-4
0.492

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3COC3)cc(Cl)cc21

EDJ-MED-e4b030d8-4
0.477

View
O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2nncn2C2CC2)N1

ALP-POS-beec22ab-1
0.459

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O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-40
0.459

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O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

BAR-COM-df4db19c-1
0.459

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2nncn2C2CC2)N1

ADA-UCB-b1b30a00-10
0.459

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.445

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

MAT-POS-43fe65f4-1
0.445

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

EDJ-MED-e4b030d8-7
0.445

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.445

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Cc1ccncc1NC(=O)[C@@H]1CCc2ccc(Cl)cc21

ADA-UCB-6c2cb422-2
0.436

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

MAT-POS-5369c344-4
0.426

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-12
0.426

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCC3CC3)cc(Cl)cc21

MAT-POS-5369c344-1
0.422

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCC3CC3)cc(Cl)cc21

DAR-DIA-0587064e-15
0.422

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(COC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-8
0.421

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2c(OC3COC3)cc(Cl)cc21

BAR-COM-ace1b61b-3
0.420

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COCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-17
0.419

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Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-18
0.414

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CC3)N2)c1

DAR-DIA-23e5a6a0-30
0.413

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

LAU-MED-88a3970a-2
0.410

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

LAU-MED-88a3970a-1
0.410

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccncc3)cc(Cl)cc21

MAT-POS-5369c344-7
0.410

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-25
0.409

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-24
0.405

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

MAT-POS-5369c344-2
0.405

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

DAR-DIA-0587064e-10
0.405

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

LAU-MED-88a3970a-3
0.403

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

LAU-MED-88a3970a-4
0.403

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3cccnc3)cc(Cl)cc21

MAT-POS-5369c344-6
0.403

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O=C1NC(=O)C(CCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)N1

KAD-UNI-877d7bed-12
0.402

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CC(=O)NCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

NAU-LAT-0543f7f2-10
0.398

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccn3)cc(Cl)cc21

MAT-POS-5369c344-5
0.398

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-20
0.395

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

KAD-UNI-877d7bed-10
0.394

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O=C(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)Nc1cnccn1

KAD-UNI-877d7bed-15
0.394

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-10
0.393

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3)cc(Cl)cc21

MAT-POS-5369c344-3
0.393

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-19
0.393

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCN3C(=O)CCC3=O)cc(Cl)cc21

KAD-UNI-877d7bed-16
0.389

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COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

MAT-POS-e478a234-1
0.387

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-22
0.387

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccc(F)cc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-24
0.386

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2COC2)c1

WIL-MOD-03b86a88-4
0.385

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CS(=O)(=O)c1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-1
0.385

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CS(=O)(=O)c1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-2
0.385

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CS(=O)(=O)c1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-1
0.385

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-7
0.384

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CCC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-22
0.383

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O=C(CCNC(=O)C(F)(F)F)COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

KAD-UNI-877d7bed-14
0.382

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COC(=O)C1=NOC(C)(COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)C1

KAD-UNI-877d7bed-20
0.382

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Cc1ccncc1NC(=O)C1CCC2(CC2)C1

MAT-POS-590ac91e-21
0.381

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

ALP-POS-ce760d3f-1
0.381

View
CC(=O)N1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CC1

KAD-UNI-877d7bed-8
0.380

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-7
0.378

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

WIL-MOD-03b86a88-1
0.378

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NC(=O)C(O)(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)c1ccccc1

KAD-UNI-877d7bed-1
0.378

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CC3)CN2)c1

DAR-DIA-23e5a6a0-28
0.376

View
O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-2
0.373

View
O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-e9694d2b-1
0.373

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCS(=O)(=O)CCCO)cc(Cl)cc21

KAD-UNI-877d7bed-18
0.372

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

ALP-UNI-3735e77e-2
0.372

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

RAL-THA-05e671eb-16
0.372

View
CC(C)(O)C1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)C1

KAD-UNI-877d7bed-11
0.371

View
N#CC1(NC(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CCC1

KAD-UNI-877d7bed-17
0.371

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O=C(Nc1cnccc1-n1cccn1)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-5
0.371

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

EDJ-MED-e4b030d8-5
0.371

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Cc1cc(=O)n2nc(COc3cc(Cl)cc4c3OCCC4C(=O)Nc3cncc4ccccc34)nc2[nH]1

KAD-UNI-877d7bed-7
0.370

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CS(=O)(=O)c1ccc(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cn1

KAD-UNI-877d7bed-5
0.368

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NS(=O)(=O)c1cc(COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)no1

KAD-UNI-877d7bed-19
0.366

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NS(=O)(=O)c1ccc(OCCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cc1

KAD-UNI-877d7bed-2
0.366

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)N2)c1

DAR-DIA-23e5a6a0-29
0.366

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

RAL-THA-05e671eb-17
0.365

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Cn1c(=O)c2c(ncn2CCCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)n(C)c1=O

KAD-UNI-877d7bed-4
0.364

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CNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C

MAT-POS-afb6844f-1
0.364

View
CNC(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-17
0.364

View
CNC(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-18
0.364

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCOC3CCS(=O)(=O)CC3)cc(Cl)cc21

KAD-UNI-877d7bed-6
0.364

View
NS(=O)(=O)c1ccc(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cc1

KAD-UNI-877d7bed-13
0.364

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Wed, 23 Sep 2020 22:46:58 +0000