Molecule Details

VLA-UCB-34f3ed0c-20 View Submission
O=C(c1c[nH]cn1)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(c1c[nH]cn1)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12
MW: 432.1
Fraction sp3: 0.13
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 88.18
cLogP: 4.35
Covalent Warhead: ✗
Covalent Fragment: ✗

acyclic_imide

phthalimide

O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15

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

JOR-UNI-2fc98d0b-12

View

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

VLA-UCB-50c39ae8-1
0.725

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

VLA-UCB-05e51b3f-4
0.725

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

VLA-UCB-34f3ed0c-19
0.719

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

VLA-UCB-05e51b3f-9
0.702

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

VLA-UCB-50c39ae8-6
0.702

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

VLA-UCB-05e51b3f-10
0.695

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

VLA-UCB-50c39ae8-7
0.695

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

MAT-POS-090737b9-1
0.695

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

VLA-UNK-5c5a631c-3
0.680

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

DAR-DIA-5ff57136-11
0.673

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

VLA-UCB-34f3ed0c-1
0.667

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

MAK-UNK-3875bbc8-2
0.649

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

WIL-UCB-7ba4ac3a-2
0.649

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

VLA-UCB-50c39ae8-4
0.636

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

VLA-UCB-05e51b3f-7
0.636

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

DAR-DIA-5ff57136-9
0.635

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

MAT-POS-9db1e783-3
0.635

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

DAR-DIA-5ff57136-19
0.635

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

PET-UNK-064639eb-3
0.622

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

PET-UNK-064639eb-6
0.622

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

DAR-DIA-5ff57136-14
0.620

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

VLA-UNK-4b5c0188-1
0.614

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

DAR-DIA-5ff57136-18
0.604

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

DAR-DIA-5ff57136-13
0.598

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

ALP-UNI-44c99a80-2
0.594

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

DAR-DIA-5ff57136-15
0.592

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

JOH-UNI-ea72002d-7
0.592

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

DAR-DIA-5ff57136-16
0.592

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

VLA-UNK-5c5a631c-2
0.587

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

JOH-UNI-ea72002d-1
0.587

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

DAR-DIA-5ff57136-10
0.587

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

JOH-UNI-ea72002d-6
0.581

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

DAR-DIA-5ff57136-17
0.581

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

MAK-UNK-83e0a0b4-3
0.573

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

DAR-DIA-5ff57136-12
0.573

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

ALP-UNI-44c99a80-3
0.570

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

VLA-UNK-5c5a631c-1
0.569

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

MAT-POS-b3e365b9-2
0.530

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.530

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

MAT-POS-b3e365b9-1
0.530

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.530

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

NIR-THE-2069301b-1
0.529

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

MAT-POS-e69ad64a-2
0.519

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

NIR-THE-47736cde-2
0.519

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

NIR-THE-47736cde-1
0.519

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

NIR-THE-af15c15d-1
0.519

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

NIR-WEI-acbd6416-2
0.500

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

FRA-DIA-a1f3a927-1
0.500

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

ALF-EVA-5b152d2f-4
0.500

View
O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-1
0.495

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

DAR-DIA-6a508060-2
0.495

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

ALF-EVA-a24cc7ce-2
0.490

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

ADA-UCB-dc2b944c-10
0.481

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

MAK-UNK-3875bbc8-1
0.481

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

DAR-DIA-b4e9dd8d-6
0.478

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

DAR-DIA-b4e9dd8d-3
0.478

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

DAR-DIA-b4e9dd8d-1
0.478

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

ALF-EVA-5b152d2f-1
0.458

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

JOH-UNI-1b27fa5e-2
0.458

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

ADA-UCB-dc2b944c-9
0.454

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

JOH-UNI-f51e3bbc-3
0.454

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

ALP-POS-696356e4-1
0.453

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

EDG-MED-5d232de5-1
0.453

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

ALP-POS-ce760d3f-7
0.453

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

EDG-MED-5d232de5-2
0.453

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

JOH-UNI-ea72002d-4
0.452

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

NIR-THE-5be8b355-1
0.451

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

JOH-UNI-21fd6073-3
0.450

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

ALF-EVA-5b152d2f-6
0.450

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

ALF-EVA-a24cc7ce-6
0.449

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

JOH-UNI-ea72002d-3
0.447

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

ALP-POS-6d96567b-2
0.443

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

DAR-DIA-5ff57136-1
0.442

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

DAR-DIA-5ff57136-2
0.442

View
CN(C(=O)C1CCOc2ccccc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-3
0.442

View
COc1ncc2ccccc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-4
0.441

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

BEN-DND-d1eb1f41-17
0.441

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

MAT-POS-f7918075-2
0.433

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

EDJ-MED-12c115cc-2
0.433

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

MAT-POS-bbbbc21a-2
0.433

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

EDJ-MED-12c115cc-1
0.433

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

ALP-POS-a0a4abd7-7
0.426

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

BEN-DND-c852c98b-4
0.426

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

ALP-POS-ce760d3f-3
0.426

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

EDJ-MED-ba7e64f2-1
0.426

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

BEN-DND-4f474d93-2
0.426

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

MAT-POS-e69ad64a-1
0.425

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

WIL-UCB-7ba4ac3a-3
0.421

View
CN(C(=O)C1CCOc2ccc(Cl)cc21)c1ccc(Cl)cn1

LON-WEI-0a73fcb8-5
0.420

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

BEN-DND-c852c98b-1
0.420

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

BEN-DND-c852c98b-7
0.420

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N#CN(C(=O)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-1
0.420

View
N#CN(C(=O)C1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-4
0.420

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

ALP-POS-a0a4abd7-8
0.419

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

MAK-UNK-8be7dca9-9
0.418

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

ALF-EVA-5b152d2f-2
0.418

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

PET-UNK-03fd2068-1
0.418

View
Cc1cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c[nH]c1=O

ALP-POS-a0a4abd7-9
0.417

View
O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-1
0.417

View
O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.417

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Discussion:

Contributor: Vladas Oleinikovas, UCB - Thu, 15 Oct 2020 10:42:55 +0000