Molecule Details

DAR-DIA-23e5a6a0-20 View Submission
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(CC4)N3)cc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(CC4)N3)cc(Cl)cc21
MW: 397.16
Fraction sp3: 0.45
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 63.25
cLogP: 3.99
Covalent Warhead: ✗
Covalent Fragment: ✗

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(CC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-17
0.941

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

DAR-DIA-23e5a6a0-18
0.907

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

DAR-DIA-23e5a6a0-16
0.796

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

DAR-DIA-23e5a6a0-19
0.768

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

DAR-DIA-23e5a6a0-10
0.653

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

DAR-DIA-23e5a6a0-15
0.624

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

DAR-DIA-23e5a6a0-7
0.619

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

DAR-DIA-23e5a6a0-12
0.596

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

DAR-DIA-23e5a6a0-8
0.594

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Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(COC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-13
0.587

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

DAR-DIA-23e5a6a0-11
0.575

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

DAR-DIA-23e5a6a0-14
0.541

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CCC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-6
0.522

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

MAT-POS-b3e365b9-3
0.505

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

MAT-POS-b3e365b9-4
0.505

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.505

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.505

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.505

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CC4)CN3)cc(Cl)cc21

DAR-DIA-23e5a6a0-9
0.504

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O=C1CC(Cc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)N1

DAR-DIA-6a508060-5
0.500

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

DAR-DIA-23e5a6a0-29
0.500

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-23
0.462

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O=C1CC(Cc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-39
0.459

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

DAR-DIA-23e5a6a0-25
0.448

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

ADA-UCB-6c2cb422-2
0.434

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CNCCCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-12
0.430

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CNCCCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-11
0.430

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

LAU-MED-88a3970a-9
0.421

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

LAU-MED-88a3970a-10
0.421

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

LAU-MED-88a3970a-17
0.421

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

LAU-MED-88a3970a-18
0.421

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

LAU-MED-88a3970a-5
0.420

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

LAU-MED-88a3970a-6
0.420

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

LAU-MED-88a3970a-14
0.417

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

LAU-MED-88a3970a-13
0.417

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Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-18
0.413

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

LAU-MED-88a3970a-7
0.412

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

LAU-MED-88a3970a-8
0.412

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

DAR-DIA-23e5a6a0-30
0.411

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

LAU-MED-88a3970a-15
0.409

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

LAU-MED-88a3970a-16
0.409

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

DAR-DIA-23e5a6a0-5
0.408

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CCC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-21
0.405

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Cc1ccncc1NC(=O)C1CCC2(CC2)C1

MAT-POS-590ac91e-21
0.394

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

ALP-POS-ce760d3f-1
0.391

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

DAR-DIA-23e5a6a0-24
0.391

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

DAR-DIA-23e5a6a0-2
0.390

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-12
0.388

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

MAT-POS-5369c344-4
0.388

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

DAR-DIA-23e5a6a0-26
0.387

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)CN2)c1

DAR-DIA-23e5a6a0-27
0.387

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

DAR-DIA-23e5a6a0-3
0.385

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

MAK-UNK-919546f0-1
0.383

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

MAK-UNK-f481d203-1
0.383

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

MAK-UNK-f481d203-2
0.383

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COCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-17
0.381

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

DAR-DIA-23e5a6a0-22
0.381

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CC(=O)NCC[C@H]1COc2c(CC(=O)Nc3cnccc3C)cc(Cl)cc21

MIC-UNK-ea979c74-3
0.377

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

TRY-UNI-2eddb1ff-7
0.376

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

WIL-MOD-03b86a88-1
0.376

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

DAR-DIA-23e5a6a0-1
0.376

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

MAT-POS-5369c344-5
0.374

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

DAR-DIA-0587064e-22
0.374

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

MAT-POS-5369c344-1
0.373

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

DAR-DIA-0587064e-15
0.373

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

LAU-MED-88a3970a-1
0.373

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

LAU-MED-88a3970a-2
0.373

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

WIL-MOD-03b86a88-4
0.370

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O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.370

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

ALP-UNI-3735e77e-2
0.369

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

RAL-THA-05e671eb-16
0.369

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.368

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.368

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

EDJ-MED-e4b030d8-7
0.368

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

MAT-POS-43fe65f4-1
0.368

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

KAD-UNI-877d7bed-12
0.367

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

LAU-MED-88a3970a-4
0.367

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

LAU-MED-88a3970a-3
0.367

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

VLA-UCB-05e51b3f-11
0.364

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

VLA-UCB-50c39ae8-8
0.364

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

NAU-LAT-0543f7f2-10
0.363

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

MAT-POS-5369c344-7
0.363

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

RAL-THA-05e671eb-17
0.363

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

DAR-DIA-0587064e-24
0.362

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

DAR-DIA-23e5a6a0-28
0.362

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.362

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

DAR-DIA-0587064e-20
0.360

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

KAD-UNI-877d7bed-15
0.359

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.358

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

ERI-UCB-9c7ec71b-2
0.358

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

EDJ-MED-e9694d2b-1
0.358

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

DAR-DIA-0587064e-10
0.358

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

MAT-POS-5369c344-2
0.358

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

MAT-POS-5369c344-6
0.357

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

EDJ-MED-e4b030d8-5
0.357

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC23CC(C2)C3)c1

MAT-POS-e501d84c-1
0.355

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Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2

BAR-COM-0f94fc3d-28
0.355

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.354

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N#Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-1
0.353

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N#Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-20
0.353

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Discussion:

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