Molecule Details

PET-UNK-7279c968-3 View Submission
O=C1NC[C@@H](C(=O)Nc2cncc3sccc23)c2cc(Cl)ccc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1NC[C@@H](C(=O)Nc2cncc3sccc23)c2cc(Cl)ccc21
MW: 357.03
Fraction sp3: 0.12
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 71.09
cLogP: 3.42
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

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

MAT-POS-22e8b45a-1
0.629

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

ROB-UNI-322e8f70-3
0.629

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

MAT-POS-865c3497-1
0.629

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

MAT-POS-865c3497-2
0.629

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

MIC-UNK-91acba05-1
0.629

View
O=C1NCC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

ALP-POS-6f6ae286-1
0.620

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

PET-UNK-7279c968-5
0.620

View
O=C1NC[C@@H](C(=O)Nc2cncc3occc23)c2cc(Cl)ccc21

PET-UNK-7279c968-4
0.615

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O=C1NC[C@@H](C(=O)Nc2cncc3occc23)c2cc(Cl)ccc21

PET-UNK-b38839dc-12
0.615

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COc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1

ALP-POS-f1807566-2
0.600

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

PET-UNK-fe31e24a-1
0.600

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

PET-UNK-7279c968-6
0.600

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

PET-UNK-7279c968-8
0.588

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

PET-UNK-b38839dc-13
0.588

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CN(C)c1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-2
0.583

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-827e7cb4-1
0.583

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CN(C)c1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-7279c968-9
0.583

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

PET-UNK-b38839dc-14
0.577

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CN(C)c1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-7279c968-7
0.577

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O=C1NC[C@@H](C(=O)Nc2cncc3cn[nH]c23)c2cc(Cl)ccc21

PET-UNK-7279c968-2
0.565

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

PET-UNK-7f7e354d-2
0.564

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CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-d9f3798e-1
0.560

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CS(=O)(=O)Nc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-e9bc7c59-2
0.554

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CN(c1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1)S(C)(=O)=O

PET-UNK-e9bc7c59-1
0.549

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CN(c1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F)S(C)(=O)=O

PET-UNK-e9bc7c59-3
0.549

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O=C(Nc1cncc2sccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-7f7e354d-3
0.547

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

PET-UNK-7279c968-1
0.542

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O=C(Nc1cncc2sccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-7f7e354d-1
0.537

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O=C1NCC(C(=O)Nc2cnn3ccccc23)c2cc(Cl)ccc21

EDJ-MED-dd2a8363-1
0.515

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sccc23)C1

PET-UNK-7f7e354d-4
0.510

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CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sccc23)C1

PET-UNK-7f7e354d-6
0.510

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Cc1cccn2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c12

EDJ-MED-dd2a8363-4
0.500

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CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sccc23)C1

PET-UNK-7f7e354d-5
0.495

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

PET-UNK-f9b7ae87-3
0.495

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COc1ccn2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-dd2a8363-5
0.495

View
O=C1NCC(C(=O)Nc2cnn3c2CCCC3)c2cc(Cl)ccc21

EDJ-MED-dd2a8363-3
0.495

View
O=C1NCC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc21

RAL-THA-5ed3c24e-3
0.479

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O=C1NCC(C(=O)Nc2cnc3ccccn23)c2cc(Cl)ccc21

EDJ-MED-827e7cb4-7
0.469

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4sccc34)C2)CC1

PET-UNK-19e211a9-3
0.451

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4sccc34)C2)CC1

PET-UNK-615ad708-1
0.451

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4sccc34)C2)CC1

PET-UNK-615ad708-4
0.451

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O=C(Cc1cccc(Cl)c1)Nc1cncc2sccc12

JIN-POS-6dc588a4-22
0.451

View
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-5
0.450

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O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-6
0.450

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-2
0.450

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COc1ccc2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)n2c1

EDJ-MED-827e7cb4-8
0.434

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-1
0.427

View
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-3
0.427

View
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-4
0.427

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-2
0.426

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O=C(Nc1cncc2cc(Cl)ccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-f9b78f78-5
0.392

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

MAR-UCB-6ab2ec87-1
0.392

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O=C1CC(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

EDJ-MED-12c4873b-8
0.381

View
O=C1C[C@@H](N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

RAL-THA-8f106089-2
0.381

View
O=C1CC(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

EDJ-MED-43f8f7d6-8
0.381

View
O=C1C[C@H](N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1

RAL-THA-8f106089-1
0.381

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-24
0.380

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-5
0.380

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-c65ea24c-6
0.378

View
O=C(Nc1cncc2sc(Cl)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-14f31916-5
0.377

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-e18764cb-2
0.377

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-a577c8a2-1
0.377

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-af1eef35-3
0.377

View
O=C(Nc1cncc2sncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-16
0.377

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

PET-UNK-b1ef24dc-12
0.377

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

BEN-DND-d6f8d3c6-1
0.377

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

PET-UNK-ab76d8f6-6
0.376

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-15
0.373

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-7
0.373

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CN(C(C)=O)Cc2ccc(Cl)cc21

PET-UNK-c65ea24c-18
0.373

View
O=C(Nc1cncc2sncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-24
0.371

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

ERI-UCB-b3e6b0c2-2
0.370

View
O=C(Nc1cncc2cc(Cl)ccc12)C1CN(CCO)C(=O)c2ccc(Cl)cc21

EDJ-MED-41558c53-9
0.370

View
N#CCN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-2
0.367

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

ERI-UCB-b3e6b0c2-11
0.367

View
N#CCN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-6
0.367

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-4
0.366

View
COC1(C(=O)Nc2cncc3sccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-18
0.366

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21

ALP-POS-f1807566-1
0.364

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21

MAT-POS-acfe5bae-6
0.364

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

MIC-UNK-91acba05-2
0.364

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

EDJ-MED-eb111c00-1
0.364

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-f9b78f78-1
0.364

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-4
0.361

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-37251634-12
0.361

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-8
0.361

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

PET-UNK-4d432d33-2
0.360

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

PET-UNK-4d432d33-6
0.360

View
N#CCN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-1
0.360

View
N#CCN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-5
0.360

View
O=C(Nc1cncc2ccccc12)[C@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-2
0.358

View
O=C1NC(=O)C(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-70d163b2-2
0.358

View
O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

BEN-DND-f2e727cd-5
0.358

View
O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

MAT-POS-d8472c4f-5
0.358

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-1
0.358

View
O=C(Nc1cncc2sncc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-8
0.358

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(C4CNC(=O)C4)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-d165ed91-6
0.358

View
O=C(Nc1cncc2sncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b1ef24dc-20
0.358

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

PET-UNK-4d432d33-1
0.357

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

PET-UNK-4d432d33-5
0.357

View

Discussion:

Contributor: Peter Kenny - Sun, 27 Jun 2021 20:45:24 +0000