Molecule Details

PET-UNK-f9b7ae87-1 View Submission
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CNC(=O)c2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CNC(=O)c2ccc(Cl)cc21
MW: 385.09
Fraction sp3: 0.22
HBA: 6
HBD: 2
Rotatable Bonds: 3
TPSA: 98.14
cLogP: 1.85
Covalent Warhead: ✗
Covalent Fragment: ✗

CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-d899bab6-3

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O=C(Cc1cccc(Cl)c1)Nc1cncc2occc12

PET-UNK-7f7e354d-7

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O=C(Cc1cccc(Cl)c1)Nc1cncc2sccc12

JIN-POS-6dc588a4-22

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cn[nH]c12

RUB-POS-1325a9ea-12

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CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-d899bab6-2

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-b38839dc-1

View
Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

RUB-POS-1325a9ea-14

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-f4e47ebd-1

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CO[C@@]1(C(=O)Nc2cncc3cn[nH]c23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-2
0.625

View
COC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

ALP-POS-f1807566-3
0.619

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-5
0.616

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCNc2ccc(Cl)cc21

PET-UNK-c761fc18-3
0.612

View
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-28
0.604

View
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-f9b7ae87-8
0.604

View
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-f9b7ae87-6
0.604

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-9
0.598

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-10
0.598

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-3
0.594

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-fe31e24a-4
0.594

View
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-29
0.588

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-b38839dc-27
0.586

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-4
0.586

View
CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-7
0.577

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-7
0.575

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-4
0.574

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-8
0.570

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCOc2ccc(Cl)cc21

PET-UNK-c761fc18-1
0.570

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-3
0.570

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-9
0.569

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-1
0.559

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-2
0.543

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CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-3
0.538

View
COC1(C(=O)Nc2cncc3cnn(C)c23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-17
0.538

View
Cn1ncc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c21

PET-UNK-7279c968-1
0.510

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COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-ad758083-3
0.477

View
CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-0d6841fa-3
0.448

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

PET-UNK-e274cad4-4
0.426

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCNc2ccc(Cl)cc21

PET-UNK-c761fc18-7
0.418

View
Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-1
0.410

View
Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

RUB-POS-1325a9ea-14
0.410

View
Cn1ncc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-5
0.405

View
O=C1NC[C@@](F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

PET-UNK-407a74a5-18
0.405

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-fe31e24a-8
0.405

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-13
0.404

View
Cn1ncc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c21

PET-UNK-b78139fa-1
0.404

View
Cn1ncc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-3
0.402

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CC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

MAT-POS-22e8b45a-2
0.400

View
CC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

RAL-THA-176e263b-4
0.400

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CN(C)C(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-7
0.400

View
Cn1ncc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-2
0.400

View
C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-407a74a5-13
0.400

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-10
0.397

View
Cn1ncc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c21

PET-UNK-2c6614b6-1
0.393

View
CSC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

JOH-UNI-e398da21-1
0.393

View
CC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

MAT-POS-edabd372-2
0.391

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O=C1NC[C@@](F)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

PET-UNK-407a74a5-8
0.391

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-8
0.389

View
CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

MAT-POS-22e8b45a-3
0.389

View
CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

RAL-THA-176e263b-1
0.389

View
C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-407a74a5-3
0.389

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-12
0.387

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-11
0.385

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCOc2ccc(Cl)cc21

PET-UNK-c761fc18-5
0.384

View
CCC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

EDJ-MED-827e7cb4-6
0.381

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-9
0.379

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-1
0.379

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-4
0.377

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-6
0.376

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-14
0.376

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-15
0.376

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-7
0.376

View
CO[C@@]1(C(=O)Nc2cncc3cc(Cl)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-2
0.375

View
COC1(C(=O)Nc2cncc3ccccc23)C(=O)NC(=O)c2ccc(Cl)cc21

MIC-UNK-e8d6fb58-1
0.375

View
COC1(C(=O)Nc2cncc3cc(Cl)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-10
0.375

View
Cn1ncc2cncc(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c21

PET-UNK-19e211a9-1
0.371

View
Cn1ncc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c21

MAT-POS-bfd29aac-1
0.371

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-1abb40f2-1
0.368

View
COC1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-1abb40f2-3
0.368

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-6
0.368

View
C#CCN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-3
0.364

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)C(=O)c2ccc(Cl)cc21

PET-UNK-4d432d33-4
0.364

View
C#CCN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-7
0.364

View
COC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)C(=O)c2ccc(Cl)cc21

PET-UNK-4d432d33-8
0.364

View
COC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-11
0.361

View
CO[C@@]1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-3
0.361

View
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-1
0.361

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-2
0.359

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-10
0.359

View
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-ce467fd5-3
0.357

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-18
0.357

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21

MAT-POS-d8472c4f-3
0.357

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21

MIC-UNK-ea4eb352-3
0.357

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-8
0.354

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-16
0.354

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-17
0.354

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)N(C)c2ccc(Cl)cc21

MAT-POS-f9802937-1
0.353

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-5
0.352

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-13
0.352

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-5
0.350

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-13
0.350

View
COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-ad758083-4
0.350

View
CO[C@@]1(C(=O)Nc2cncc3cc(Cl)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-6
0.345

View
COC1(C(=O)Nc2cncc3cc(Cl)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-14
0.345

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-14
0.345

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21

MAT-POS-89e65850-1
0.345

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

PET-UNK-f4e47ebd-17
0.345

View
COC1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-3
0.345

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-10
0.345

View

Discussion:

Contributor: Peter Kenny - Sun, 27 Jun 2021 20:56:46 +0000