Molecule Details

PET-UNK-f4e47ebd-12 View Submission
COc1cc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c2cn1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COc1cc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c2cn1
MW: 446.08
Fraction sp3: 0.25
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 101.49
cLogP: 2.79
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

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

ALP-POS-ce760d3f-3

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O=C(Nc1cncc2ccncc12)C1CCOc2cc(F)c(Cl)cc21

MAT-POS-a5ef2d74-1

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

BEN-DND-4f474d93-1

View
COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-00c1612e-1

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

EDJ-MED-670ad2ee-2

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

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CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-64942dd0-3

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-4

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O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6

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

PET-UNK-29afea89-2

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

EDJ-MED-611d11e7-10

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-12

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

MAT-POS-a5ef2d74-3

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-1

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

BEN-DND-4f474d93-2

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-3

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

MAT-POS-b3e365b9-1

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1

View
CN(C)C(=O)COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-fc9ede84-1

View

COc1cc2c(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-11
0.753

View
COc1cc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-16
0.729

View
COc1cc2c(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-8
0.698

View
COc1cc2c(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-7
0.691

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-03fd2068-4
0.684

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1

PET-UNK-f4e47ebd-9
0.681

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

PET-UNK-03fd2068-3
0.663

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-3
0.660

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-2
0.660

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-4
0.660

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnccc23)C1

PET-UNK-f4e47ebd-10
0.660

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

PET-UNK-7f7e354d-4
0.646

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sncc23)C1

PET-UNK-b1ef24dc-28
0.646

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c2c1

FRA-DIA-6238d354-2
0.639

View
COc1cc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2cn1

PET-UNK-1e13ef09-4
0.626

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3oncc23)C1

PET-UNK-b1ef24dc-27
0.602

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3occc23)C1

PET-UNK-b38839dc-6
0.602

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnsc23)C1

PET-UNK-b1ef24dc-26
0.596

View
COc1cc2cncc(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-27
0.592

View
Cn1ccc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-8
0.592

View
COc1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)N(C)C)Cc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-10
0.590

View
COc1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)N(C)C)Cc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-11
0.590

View
Cc1cccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c12

EDJ-MED-d1555997-2
0.586

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnoc23)C1

PET-UNK-b1ef24dc-25
0.586

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

PET-UNK-e274cad4-3
0.580

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(F)c23)C1

EDJ-MED-d1555997-1
0.574

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(CN)c23)C1

ROB-CAM-4c532489-1
0.574

View
COc1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2cn1

PET-UNK-19e211a9-7
0.566

View
COc1cc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c2cn1

PET-UNK-b78139fa-3
0.564

View
COc1cc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-4
0.559

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-8
0.558

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-841e0cf0-6
0.558

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-7
0.558

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-2
0.553

View
COc1cc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2cn1

PET-UNK-2c6614b6-3
0.553

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2COCC3)C1

BEN-DND-f06bfa8e-9
0.549

View
O=C(Nc1cncc2ccc(F)cc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

EDJ-MED-841e0cf0-5
0.548

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-841e0cf0-7
0.548

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

EDJ-MED-670ad2ee-5
0.548

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

EDJ-MED-670ad2ee-6
0.548

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-9
0.548

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

PET-UNK-7f7e354d-5
0.548

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-10
0.548

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-1
0.544

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-3
0.544

View
CCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-6
0.544

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CCOC3)C1

BEN-DND-f06bfa8e-8
0.544

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sncc23)C1

PET-UNK-b1ef24dc-32
0.543

View
COCS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-af70882d-4
0.542

View
CC(C)N(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-19
0.542

View
CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-ff046148-4
0.541

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3c2CCCC3)C1

ALP-POS-e6e0c683-3
0.539

View
CC(C)(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-d61f3ea6-2
0.538

View
COc1cc2c(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-15
0.537

View
CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-16
0.537

View
COc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-be9e6f63-1
0.535

View
COC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1

EDJ-MED-1981ceba-3
0.532

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1

MAT-POS-81ae2990-3
0.532

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CC(O)C2)Cc2ccc(Cl)cc21

BEN-DND-32596b04-7
0.528

View
CN(C1CC1)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-20
0.528

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-5cd9ea36-10
0.527

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2cnns2)Cc2ccc(Cl)cc21

ALF-EVA-07677224-6
0.527

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-dd1fff26-2
0.527

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-dd1fff26-1
0.527

View
COCCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-4
0.527

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2ncns2)C1

PET-UNK-158bee2a-16
0.526

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C(F)(F)F)CC4)Cc4ccc(Cl)cc43)cncc2c1

MAT-POS-5c19d660-1
0.526

View
COc1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-19e211a9-5
0.526

View
CCNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-17
0.523

View
CC(C)(C#N)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-d61f3ea6-3
0.523

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(Cl)ccc34)C2)CC1

EDJ-MED-be9e6f63-4
0.523

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(Cl)ccc34)C2)CC1

EDJ-MED-7889e8da-4
0.523

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21

PET-UNK-ff046148-2
0.523

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-ff046148-3
0.522

View
COC(=O)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-51135489-1
0.522

View
COC(=O)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-af1eef35-2
0.522

View
COC(=O)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-e18764cb-3
0.522

View
CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-ede277f6-1
0.522

View
CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1

EDJ-MED-ede277f6-2
0.522

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CS(=O)(=O)C1

EDJ-MED-ede277f6-10
0.522

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)C2)CS(=O)(=O)C1

EDJ-MED-ede277f6-12
0.522

View
Cc1cnsc1NC(=O)[C@@H]1CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-158bee2a-15
0.521

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CF)Cc2ccc(Cl)cc21

BRU-THA-d60fe444-1
0.519

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCC2O)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-13
0.519

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CC(F)(F)CC3)C1

BEN-DND-f06bfa8e-10
0.519

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)C(F)F)Cc2ccc(Cl)cc21

BRU-THA-98e973b9-1
0.519

View
CC(C)NS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-4
0.519

View
CNC(=O)NS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-29
0.519

View
COc1cc2cncc(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-31
0.518

View
CC1(O)CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)C1

BEN-DND-32596b04-8
0.518

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)C1

ALP-POS-6f6ae286-6
0.518

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4cc(F)ccc34)C2)C1

BEN-DND-f06bfa8e-3
0.518

View
COC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-76744c27-2
0.518

View
COC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-76744c27-7
0.518

View
COCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-22
0.518

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-7889e8da-6
0.518

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-378a25ea-9
0.518

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1

MAT-POS-81ae2990-6
0.518

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2ccns2)C1

PET-UNK-158bee2a-14
0.516

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CCC(F)(F)C3)C1

BEN-DND-f06bfa8e-7
0.514

View

Discussion:

Contributor: Peter Kenny - Mon, 12 Apr 2021 10:56:29 +0000