Molecule Details

VLA-UNK-ba665ac8-1 View Submission
O=C1CN[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1CN[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12
MW: 393.09
Fraction sp3: 0.19
HBA: 5
HBD: 1
Rotatable Bonds: 1
TPSA: 71.53
cLogP: 3.03
Covalent Warhead: ✗
Covalent Fragment: ✗

phthalimide

O=C1CN(CC2CCCCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

ADA-UCB-dc2b944c-1

View
O=C1CN(C(=O)N2CCNCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-18

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O=C1CNC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-5
0.742

View
O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-29506327-1
0.700

View
O=C1N[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-11
0.700

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O=C1N[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-cf7facf1-1
0.700

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O=C1C[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-5
0.615

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O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-94643566-1
0.615

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-2
0.615

View
O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

BEN-BAS-c2bc0d80-6
0.615

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CN1CC(=O)N(c2cncc3ccccc23)C(=O)[C@@]12CCOc1ccc(Cl)cc12

VLA-UNK-ba665ac8-2
0.600

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O=C1CC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-3
0.596

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O=C1CC[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-6
0.596

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O=C1N[C@]2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-83c3754c-1
0.589

View
O=C1NC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-4
0.589

View
O=C1OC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-90505e2b-1
0.571

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O=C1O[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-1
0.571

View
O=C1O[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-2
0.571

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O=C1NC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-12
0.564

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CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

BEN-BAS-c2bc0d80-7
0.554

View
O=C1CCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-2
0.550

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O=C1N(c2cncc3ccccc23)CC[C@@]12CCOc1ccc(Cl)cc12

EDJ-MED-159244ea-1
0.540

View
O=C1N(c2cncc3ccccc23)N=CC12CCOc1ccc(Cl)cc12

BRU-THA-73c97d88-1
0.540

View
O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

MAT-POS-983b399a-1
0.540

View
O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-4
0.540

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O=C1CN(C(=O)N2CCNCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-18
0.535

View
O=C1CC2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12

MAT-POS-983b399a-3
0.530

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12

EDJ-MED-159244ea-3
0.530

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O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1Cc1nc[nH]n1

VLA-UNK-f702bf1c-3
0.522

View
O=C1CN(CC2CCCCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

ADA-UCB-dc2b944c-1
0.522

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CN1CCNCC1

VLA-UCB-34f3ed0c-15
0.518

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O=C1N(c2cncc3ccccc23)NCC12CCOc1ccc(Cl)cc12

BEN-BAS-c2bc0d80-3
0.515

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O=C1N[C@]2(CCOc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-3a43cd95-1
0.515

View
O=C1CN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

DAR-DIA-0f7b7cd9-9
0.510

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O=C1CN(C(=O)C2CCCCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-17
0.509

View
O=C1CN(C(=O)Cc2cc[nH]n2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-16
0.508

View
O=C1N[C@]2(CCOc3cc(Cl)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-56836b69-2
0.505

View
O=C1SN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

DAR-DIA-0f7b7cd9-8
0.505

View
O=C1NCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-6
0.505

View
O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-7
0.505

View
O=C1N(c2cncc3ccccc23)CCC[C@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-1
0.505

View
O=C1N(c2cncc3ccccc23)CCC[C@@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-2
0.505

View
O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-5
0.505

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCN1CCNCC1

VLA-UNK-f702bf1c-7
0.504

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1Cc1cc[nH]n1

VLA-UNK-f702bf1c-2
0.500

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1

VLA-UCB-34f3ed0c-14
0.500

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1

VLA-UNK-f702bf1c-6
0.500

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12COc1ccc(Cl)cc12

VLA-UNK-83c3754c-2
0.500

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCc1nc[nH]n1

VLA-UNK-f702bf1c-8
0.491

View
O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCc1cc[nH]n1

VLA-UNK-f702bf1c-1
0.491

View
O=C1N(c2cncc3ccccc23)CC[C@]12COc1ccc(Cl)cc12

JAG-UCB-f37eaa14-3
0.490

View
O=C1CC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1

VLA-UNK-f702bf1c-4
0.487

View
O=C1C[C@]2(CCOc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-3a43cd95-3
0.481

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Clc1ccc2c(c1)[C@]1(CCO2)CCN(c2cncc3ccccc23)C1

EDJ-MED-159244ea-2
0.476

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Clc1ccc2c(c1)C1(CCO2)CCN(c2cncc3ccccc23)C1

MAT-POS-983b399a-2
0.476

View
O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1

VLA-UNK-f702bf1c-5
0.475

View
O=C1C[C@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

JOH-MSK-1f2dff76-4
0.467

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O=C1C[C@@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

JOH-MSK-1f2dff76-3
0.467

View
O=C1CC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-3
0.466

View
O=C1N(c2cncc3ccccc23)CCCC12COc1ccc(Cl)cc12

VLA-UNK-c65c1026-1
0.462

View
O=C1CCC2(CNc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-3
0.462

View
O=C1NC2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-MRT-8c78ee15-1
0.457

View
O=C1N[C@@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-MRT-8c78ee15-2
0.457

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O=C1N[C@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-MRT-a639d434-3
0.457

View
O=C1N[C@]2(COc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-3a43cd95-2
0.453

View
O=C1NC2(CNc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-1
0.452

View
CN1Cc2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1

JOH-MSK-51c67e7d-2
0.439

View
CN1Cc2ccc(Cl)cc2[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1

JOH-MSK-51c67e7d-1
0.439

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NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-2bb0cf2b-1
0.435

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NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-1
0.435

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NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-1
0.435

View
O=C1C[C@]2(COc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-3a43cd95-4
0.435

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NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-5
0.435

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O=C1NC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-70dd90ef-2
0.433

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CN(C)C1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-2905de8c-3
0.429

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)OCC(=O)N(c1cncc3ccccc13)C2=O

PET-UNK-eeb64427-3
0.427

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)OCC(=O)N(c1cncc3ccccc13)C2=O

PET-UNK-eeb64427-6
0.427

View
O=C(O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-9
0.427

View
O=C(O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

JAG-UCB-706446eb-3
0.427

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

EDG-MED-971238d3-2
0.426

View
O=C(Nc1cncc2ccccc12)C1(CO)CCOc2ccc(Cl)cc21

MAT-POS-9db1e783-2
0.426

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O=C1NCC2(CNc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-c65c1026-4
0.425

View
CSC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MIC-UNK-6e9f8a43-2
0.422

View
O=C1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-3
0.422

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C#CCN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-2
0.421

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C#CCN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-4
0.421

View
N#CCN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-1
0.421

View
N#CCN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-3
0.421

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

PET-UNK-407a74a5-5
0.421

View
O=C1c2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

12_-111-3e02a1cd-1
0.420

View
O=C1c2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-77d5678a-2
0.420

View
O=C1c2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-77d5678a-5
0.420

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12CCOc1cc(Cl)c(Cl)cc12

VLA-UNK-56836b69-3
0.418

View
O=C1NC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccc(F)cc12

MAT-POS-61f37a1a-14
0.417

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NC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-a639d434-2
0.416

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NCCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-7
0.416

View
NC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-8c78ee15-4
0.416

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NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-6
0.414

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O=C(O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-10
0.414

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O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-4
0.414

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O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-1
0.414

View
COC(=O)CN1CC2(NC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

JOH-MSK-4bb3d434-3
0.414

View

Discussion:

Contributor: Vladimiras Oleinikovas - Fri, 12 Feb 2021 16:56:25 +0000