Molecule Details

BEN-DND-d1eb1f41-3 View Submission
O=C(Nc1cncc2ccc(C(O)CO)cc12)[C@@H]1CCNc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccc(C(O)CO)cc12)[C@@H]1CCNc2ccc(Cl)cc21
MW: 397.12
Fraction sp3: 0.24
HBA: 5
HBD: 4
Rotatable Bonds: 4
TPSA: 94.48
cLogP: 3.45
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(C)(O)c1ccc2cncc(NC(=O)C3CCNc4ccc(Cl)cc43)c2c1

MAT-POS-86c60949-2
0.667

View
CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2c1

BEN-DND-d1eb1f41-10
0.667

View
O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.645

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1
0.645

View
O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.645

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-2
0.645

View
O=C(Nc1cncc2oncc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-11
0.594

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O=C(Nc1cncc2cnsc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-10
0.571

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O=C(Nc1cncc2sncc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-12
0.556

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Cn1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-9
0.550

View
O=C(Nc1cncc2sccc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-7f7e354d-2
0.550

View
O=C(Nc1cncc2cnoc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-9
0.545

View
Cn1ncc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-4
0.529

View
NCc1ccc2cncc(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-2
0.515

View
NCc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALF-EVA-82cf4849-10
0.514

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-611d11e7-5
0.505

View
O=C(Nc1cncc2ccc(F)cc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-6
0.505

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-ec6d90b7-5
0.505

View
O=C(Nc1cncc2ccc(C(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-7
0.491

View
O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-5
0.490

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O=C(Nc1cncc2c1CNCC2)C1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-4
0.490

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O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-6
0.490

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O=C(Nc1cncc2c1COCC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-5
0.481

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O=C(Nc1cncc2c1CC(O)CC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-1
0.481

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CC(=O)Nc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALF-EVA-b701bd13-1
0.477

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CNc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-5
0.474

View
CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-2
0.472

View
COc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-96f51285-6
0.472

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALP-UNI-8d415491-5
0.472

View
COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

MAT-POS-ec6d90b7-6
0.472

View
COc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-8
0.472

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COCCOc1ccc2cncc(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-8
0.464

View
CC1(O)CCc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2C1

BEN-DND-d1eb1f41-2
0.464

View
O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21

EDG-MED-fe7487f8-4
0.460

View
O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-6
0.457

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-1
0.456

View
O=C(Nc1cncc2ccc(CO)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-82da25a3-2
0.454

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-UNI-ba800595-2
0.449

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-10
0.449

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-3735e77e-4
0.448

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-611d11e7-11
0.448

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-6
0.448

View
O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-3
0.448

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-5
0.448

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-8
0.448

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-9
0.448

View
O=C(Nc1cncc2ccncc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-4
0.448

View
CNc1cc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-1
0.439

View
O=C(O)Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-8
0.432

View
O=C(Nc1cncc2ccc(O)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-ba7e64f2-1
0.430

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-02317c5c-6
0.430

View
O=C(Nc1cncc2ccc(O)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-4
0.430

View
O=C(Nc1cncc2cnccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-3
0.429

View
NCc1ccc2c(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-11
0.427

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(C3CC3)c(Cl)cc21

ALF-EVA-82cf4849-2
0.427

View
O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Nc2ccc(Cl)cc21

ROB-UNI-322e8f70-2
0.426

View
Cc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ALF-EVA-5b152d2f-2
0.422

View
O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

ROB-UNI-6ee2df8c-1
0.421

View
O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8695a11f-2
0.417

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.417

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.417

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.417

View
O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-2
0.417

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.417

View
C=CC(=O)N(C(=O)C1CCNc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-e69ad64a-1
0.416

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-18
0.415

View
O=C(Nc1cncc2cnncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

ALF-EVA-82cf4849-9
0.415

View
CNc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-6
0.414

View
O=C(Nc1cncc2ccc(C(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8293a91a-3
0.414

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CC(=O)Nc1ccc2c(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-b701bd13-2
0.411

View
N#Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-1
0.411

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-6
0.409

View
NCc1ccc2cncc(NC(=O)[C@@H]3COc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-1
0.409

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(Cl)cc(Cl)cc21

ALP-UNI-ba800595-1
0.407

View
O=C(Nc1cncc2ccc(C3CCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-7
0.407

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CN1C[C@@H](C(=O)Nc2cncc3ccc(CN)cc23)c2cc(Cl)ccc21

ERI-UCB-b3e6b0c2-3
0.407

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-1
0.405

View
O=C(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-7
0.405

View
O=C(Nc1cncc2ccncc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-3
0.404

View
O=C1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-43c25e9b-1
0.404

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

EDJ-MED-a6bd50ad-1
0.404

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-43c25e9b-2
0.404

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-7
0.404

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-2
0.404

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MIC-UNK-45817b9b-1
0.404

View
O=C(Nc1cncc2ccc(OC(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-6
0.404

View
N#Cc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-2
0.402

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CN(C)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

PET-UNK-ee8352fa-4
0.402

View
COc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-f9802937-7
0.402

View
CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ERI-UCB-8d4e5055-4
0.402

View
CC(C)(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-3
0.402

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-5
0.402

View
COCCOc1ccc2c(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-16
0.402

View
O=C(Nc1cncc2ccccc12)C1CCNc2ncc(Cl)cc21

ROB-UNI-611831f5-2
0.400

View
O=C(Nc1cncc2ccccc12)C1CCNc2ncc(Cl)cc21

ALP-POS-fe871b40-6
0.400

View
N#Cc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-7
0.398

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1
0.396

View
O=C(Nc1cncc2ccc(CN3CC4(CNC4)C3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-86c60949-3
0.395

View
O=C(Nc1cncc2ccc(CN3CC4(CNC4)C3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-5
0.395

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O=C(Nc1cncc2ccc(N3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-4
0.395

View

Discussion:

Contributor: Benjamin Perry, DNDi - Thu, 08 Apr 2021 16:46:54 +0000