Molecule Details

VLA-UCB-05e51b3f-7 View Submission
CC(=O)N1CCN(CC(=O)N(C(=O)[C@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)N1CCN(CC(=O)N(C(=O)[C@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1
MW: 506.17
Fraction sp3: 0.33
HBA: 6
HBD: 0
Rotatable Bonds: 4
TPSA: 83.05
cLogP: 3.48
Covalent Warhead: ✗
Covalent Fragment: ✗

acyclic_imide

O=C(Nc1cn[nH]c1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-53bdeed6-3

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

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O=C(Nc1nn[nH]c1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-53bdeed6-2

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O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

MAT-UCB-70f7c0f7-6

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

BEN-DND-93268d01-8

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O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12

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CC(=O)N1CCN(CC(=O)N(C(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-50c39ae8-4
1.000

View
O=C(CCl)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-9
0.724

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O=C(CCl)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-6
0.724

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O=CCC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UNK-5c5a631c-3
0.703

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CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-1
0.694

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CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-4
0.694

View
O=C(c1c[nH]cn1)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-34f3ed0c-20
0.636

View
C=CC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-090737b9-1
0.635

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C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-7
0.635

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C=CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-10
0.635

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CN(C)C/C=C/C(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-19
0.627

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C=C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-11
0.617

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COC(=O)/C=C/C(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-9db1e783-3
0.613

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COC(=O)/C=C/C(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-9
0.613

View
O=C(c1ccco1)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-34f3ed0c-19
0.611

View
C=C(C#N)C(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-34f3ed0c-1
0.611

View
CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

WIL-UCB-7ba4ac3a-2
0.608

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CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-2
0.608

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O=C(C1CCOc2ccc(Cl)cc21)N(CC1CO1)c1cncc2ccccc12

VLA-UNK-4b5c0188-1
0.593

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O=C([C@@H]1CCOc2ccc(Cl)cc21)N(Cc1cnc[nH]1)c1cncc2ccccc12

ALP-UNI-44c99a80-2
0.575

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C#CC1(N(C(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

DAR-DIA-5ff57136-15
0.573

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N#CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-3
0.570

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N#CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-6
0.570

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C#CC(C)(C)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-14
0.569

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O=CCCN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UNK-5c5a631c-2
0.568

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O=C1C=CC(=O)N1N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-ea72002d-1
0.568

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O=C([C@@H]1CCOc2ccc(Cl)cc21)N(Cc1cnco1)c1cncc2ccccc12

ALP-UNI-44c99a80-3
0.566

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C#CCN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-13
0.564

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C#CC(C)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-16
0.559

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O=C([C@@H]1CCOc2ccc(Cl)cc21)N(N=C=S)c1cncc2ccccc12

DAR-DIA-5ff57136-18
0.555

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N#CC#CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-10
0.554

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O=C(C1CCOc2ccc(Cl)cc21)N(CCC(O)S(=O)(=O)O)c1cncc2ccccc12

VLA-UNK-5c5a631c-1
0.552

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O=C([C@@H]1CCOc2ccc(Cl)cc21)N(CC#CBr)c1cncc2ccccc12

DAR-DIA-5ff57136-17
0.549

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O=C(C1CCOc2ccc(Cl)cc21)N(NS(=O)(=O)F)c1cncc2ccccc12

JOH-UNI-ea72002d-7
0.545

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O=C(C1CCOc2ccc(Cl)cc21)N(CCNC1CNC1)c1cncc2ccccc12

MAK-UNK-83e0a0b4-3
0.542

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C=CS(=O)(=O)NN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-ea72002d-6
0.535

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O=C([C@@H]1CCOc2ccc(Cl)cc21)N(C#CC1CCCN1)c1cncc2ccccc12

DAR-DIA-5ff57136-12
0.517

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O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-1
0.495

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CC#CC(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-af15c15d-1
0.491

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.486

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.486

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

MAT-POS-b3e365b9-1
0.486

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

MAT-POS-b3e365b9-2
0.486

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C=CC(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-47736cde-2
0.478

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C=CC(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-e69ad64a-2
0.478

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C=CC(=O)N(C(=O)[C@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-47736cde-1
0.478

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C=C(F)C(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-2069301b-1
0.474

View
COC(=O)/C=C/C(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-1
0.467

View
COC(=O)/C=C/C(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-6
0.467

View
COC(=O)/C=C/C(=O)N(C(=O)[C@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-3
0.467

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CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-2
0.464

View
O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4
0.460

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Cc1ccc2c(c1)C(C(=O)N(C)c1cncc3ccccc13)CCO2

MAK-UNK-3875bbc8-1
0.455

View
O=C(Oc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-2
0.455

View
C=C(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-WEI-acbd6416-2
0.447

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C=C(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

FRA-DIA-a1f3a927-1
0.447

View
Cc1ncc2ccccc2c1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-10
0.443

View
COC(=O)CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-21fd6073-3
0.441

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

ALF-EVA-5b152d2f-6
0.440

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

ALF-EVA-5b152d2f-1
0.435

View
C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@H]1C)c1cncc2ccccc12

DAR-DIA-5ff57136-1
0.433

View
C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@@H]1C)c1cncc2ccccc12

DAR-DIA-5ff57136-2
0.433

View
CC(C)N(C(=O)[C@@H]1CCOc2cc(F)c(Cl)cc21)c1cncc2ccccc12

BEN-DND-d1eb1f41-17
0.432

View
O=C1C=CC(=O)N1C(F)(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-ea72002d-4
0.431

View
O=C(C1CCOc2ccc(Cl)cc21)C(c1cncc2ccccc12)N1C(=O)C=CC1=O

JOH-UNI-ea72002d-3
0.426

View
O=C(CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)ON1C(=O)CCC1=O

JOH-UNI-21fd6073-4
0.421

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COc1ncc2ccccc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-4
0.420

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CN(C(=O)C1CCOc2ccccc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-3
0.420

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COC(=O)/C=C/C(=O)N(C(=O)C1CNc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-5
0.419

View
COC(=O)/C=C/C(=O)N(C(=O)[C@@H]1CNc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-2
0.419

View
COC(=O)/C=C/C(=O)N(C(=O)[C@H]1CNc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-4
0.419

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

ALP-POS-ce760d3f-7
0.417

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

ALP-POS-696356e4-1
0.417

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

EDG-MED-5d232de5-1
0.417

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

EDG-MED-5d232de5-2
0.417

View
O=C(C1CCOc2cc(Cl)ccc21)N(Cc1c[nH]c(=O)[nH]c1=O)c1cncc2ccccc12

ALP-POS-6d96567b-2
0.412

View
Cn1cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c(=O)[nH]c1=O

ALP-POS-a0a4abd7-8
0.412

View
O=C(Nc1nncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-2
0.410

View
CC(=O)N1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

DAR-DIA-ecdbc7dd-18
0.409

View
CCCCc1ccc2c(c1)C(C(=O)N(CCNC1CNC1)c1cncc3ccccc13)CCO2

MAK-UNK-83e0a0b4-4
0.407

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O=C(Nc1c(Br)ncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-9
0.407

View
O=C(Nc1c(O)ncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-3
0.407

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

MAT-POS-e69ad64a-1
0.405

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

ERI-UCB-8d4e5055-4
0.403

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

BEN-DND-c852c98b-5
0.403

View
Cn1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-7
0.402

View
O=C(NC1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-6
0.402

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

RAL-THA-b9d6aec1-2
0.402

View
CC1(C)OCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MIC-UNK-b904ca85-4
0.400

View
Cn1c(=O)[nH]cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c1=O

ALP-POS-a0a4abd7-7
0.399

View
O=C(C1CCOc2cc(Cl)ccc21)N(CCc1ccc[nH]c1=O)c1cncc2ccccc12

ALP-POS-a0a4abd7-6
0.398

View
O=C(C1CCOc2cc(Cl)ccc21)N(CCc1c[nH]c(=O)[nH]c1=O)c1cncc2ccccc12

NIR-THE-5be8b355-1
0.398

View
C[S+]([O-])Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-5
0.398

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

ALF-EVA-5b152d2f-2
0.398

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-03fd2068-1
0.398

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O=C(O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-9
0.398

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

EDJ-MED-12c115cc-2
0.398

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

EDJ-MED-12c115cc-1
0.398

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.398

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.398

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Discussion:

Contributor: Vladas Oleinikovas, UCB - Thu, 17 Sep 2020 15:14:13 +0000