Molecule Details

BEN-DND-6de5dfa0-10 View Submission
CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1
MW: 290.17
Fraction sp3: 0.53
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 65.54
cLogP: 0.88
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccs2)CC1

MAK-UNK-902cc841-15
0.586

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2ccsc2)CC1

MAK-UNK-902cc841-17
0.577

View
CC(=O)N1CCN(C(CCNS(C)(=O)=O)C(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-10
0.554

View
CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.554

View
CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.550

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-3
0.547

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1

VLA-UCB-05e51b3f-2
0.547

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.538

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.538

View
CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.525

View
CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.525

View
CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.525

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.500

View
CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.500

View
Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.492

View
Cc1ccncc1NC(=O)[C@@H](C)OC(F)F

MAT-POS-5d20d11c-1
0.492

View
Cc1ccncc1NC(=O)[C@H](C)OC(F)F

MAT-POS-590ac91e-16
0.492

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.484

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.484

View
Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.471

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.470

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.470

View
Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.470

View
Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.470

View
CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.466

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)C(=O)C1

BEN-DND-22e6b372-1
0.459

View
Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.450

View
Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.443

View
Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.441

View
CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.438

View
Cc1ccncc1NC(=O)C(C)c1cncc(Cl)c1

TRY-UNI-2eddb1ff-3
0.437

View
Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.437

View
Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.435

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-70
0.434

View
C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.433

View
CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.432

View
Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.431

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-72
0.429

View
Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.429

View
Cc1ccncc1NC(=O)C(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-1
0.429

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-73
0.429

View
Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.425

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-75
0.425

View
Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-5
0.425

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-2
0.425

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-4
0.425

View
Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-4
0.425

View
Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-18
0.425

View
C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.425

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-5
0.425

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-03406596-7
0.425

View
CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-1
0.425

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-71
0.423

View
Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.420

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.420

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.420

View
CC(=O)N1CCN2[C@H](C(=O)Nc3cnccc3C)COC[C@H]2C1

BEN-DND-6de5dfa0-12
0.420

View
CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.419

View
CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.419

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

BEN-DND-6de5dfa0-16
0.419

View
Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-9
0.419

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.419

View
CC(=O)N1CCC(N(C(=O)Nc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-1
0.418

View
Cc1ccncc1NC(=O)C12CC(CO1)C2

MAT-POS-590ac91e-4
0.414

View
Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.414

View
Cc1ccncc1NC(=O)Nc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-65
0.413

View
COc1cccc(C(O)C(=O)Nc2cnccc2C)c1

BAR-COM-0f94fc3d-19
0.413

View
Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.412

View
COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.411

View
Cc1ccncc1NC(=O)c1ccc(C(C)C(=O)Nc2cnccc2C)cc1Cl

MAK-UNK-f203cb68-17
0.410

View
Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.409

View
Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.409

View
Cc1ccncc1NC(=O)NCCCC(N)N

ALE-HEI-f28a35b5-11
0.408

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1

BEN-DND-09b88bf4-8
0.408

View
Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.406

View
Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.405

View
Cc1ccncc1NC(=O)c1c(Cl)cccc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-14
0.405

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-10
0.405

View
Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCC=C(F)C2)s1

TRY-UNI-9f475305-4
0.405

View
Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.403

View
Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.403

View
Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.403

View
Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1

TRY-UNI-714a760b-22
0.403

View
Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.402

View
Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.400

View
Cc1ccncc1NC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-5
0.400

View
Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.400

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-11
0.400

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-12
0.400

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-13
0.400

View
CC(=O)Nc1cnccc1C(c1cccs1)N1CCN(C(C)=O)CC1

MAK-UNK-902cc841-16
0.397

View
COc1ccc(Br)cc1C(N)C(=O)Nc1cnccc1C

BAR-COM-0f94fc3d-58
0.397

View
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1cccs1

DAN-RED-da448e80-17
0.397

View
Cc1ccncc1NC(=O)Nc1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-69
0.397

View
Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.397

View
Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.397

View
Cc1ccncc1NC(=O)Nc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-68
0.395

View
Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.394

View
Cc1ccncc1NC(=O)c1cc(Cl)cc(C(C)C(=O)Nc2cnccc2C)c1

MAK-UNK-f203cb68-16
0.392

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

NAU-LAT-3f5f3993-5
0.392

View

Discussion:

Contributor: Benjamin Perry, DNDi - Fri, 25 Sep 2020 13:08:03 +0000