Molecule Details

PET-UNK-81b485b5-28 View Submission
COc1cc2cncc(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)c2cn1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COc1cc2cncc(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)c2cn1
MW: 417.09
Fraction sp3: 0.25
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 82.57
cLogP: 3.69
Covalent Warhead: ✗
Covalent Fragment: ✗

CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-3

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CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-1

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2occc12

PET-UNK-7f7e354d-7

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(Cl)cc21

RAL-THA-05e671eb-17

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2sccc12

JIN-POS-6dc588a4-22

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

RUB-POS-1325a9ea-12

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

EDJ-MED-37aac4bd-4

View
COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-1

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-2

View
COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cn1

PET-UNK-f4e47ebd-2

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

PET-UNK-d899bab6-2

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

PET-UNK-b38839dc-1

View
O=C(Cc1cc(F)cc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-14

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

RUB-POS-1325a9ea-14

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

MAT-POS-96f51285-2

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

PET-UNK-f4e47ebd-1

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)ccc12

JIN-POS-6dc588a4-11

View

COc1cc2cncc(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)c2cn1

PET-UNK-81b485b5-28
1.000

View
COc1cc2c(NC(=O)[C@]3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cn1

PET-UNK-81b485b5-13
0.755

View
COc1cc2c(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cn1

PET-UNK-81b485b5-27
0.755

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-20
0.723

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-6
0.723

View
COc1cc2c(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cc1F

PET-UNK-81b485b5-21
0.716

View
COc1cc2c(NC(=O)[C@]3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cc1F

PET-UNK-81b485b5-7
0.716

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-1
0.684

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-15
0.684

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-8
0.684

View
COC1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-22
0.684

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

PET-UNK-81b485b5-4
0.677

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

PET-UNK-81b485b5-18
0.677

View
COC1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-24
0.663

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-10
0.663

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

PET-UNK-f4e47ebd-19
0.660

View
COc1cc2cncc(NC(=O)[C@]3(OC)CCOc4cc(F)c(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-22
0.646

View
CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-12
0.637

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-26
0.637

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-5
0.633

View
COC1(C(=O)Nc2cncc3occc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-19
0.633

View
COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-23
0.619

View
CO[C@@]1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-9
0.619

View
CO[C@@]1(C(=O)Nc2cncc3cn[nH]c23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-2
0.616

View
COC1(C(=O)Nc2cncc3cn[nH]c23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-16
0.616

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-11
0.607

View
COC1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-25
0.607

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

PET-UNK-81b485b5-17
0.604

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

PET-UNK-81b485b5-3
0.604

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

PET-UNK-b566c0b0-4
0.578

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

PET-UNK-4b4f2bb7-3
0.567

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

PET-UNK-b78139fa-12
0.564

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

EDJ-MED-37aac4bd-4
0.519

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

MAT-POS-932d1078-2
0.519

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

MAT-POS-932d1078-3
0.519

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

PET-UNK-f4e47ebd-27
0.514

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

PET-UNK-f4e47ebd-31
0.500

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-6f6ae286-3
0.491

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-1
0.491

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(C#N)cc(Cl)cc21

ALP-POS-fe871b40-3
0.486

View
COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-18
0.486

View
COc1cc2c(NC(=O)[C@]3(OC)CCOc4cc(F)c(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-23
0.477

View
COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-19
0.473

View
COc1cc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-8
0.468

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-8
0.459

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-2
0.455

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

EDJ-MED-37aac4bd-5
0.454

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

PET-UNK-c0891748-7
0.454

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

ALP-POS-fe871b40-7
0.454

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

PET-UNK-c0891748-1
0.454

View
COC1(C(=O)Nc2cncc3cc(C(F)(F)F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-4
0.451

View
COC1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-2
0.450

View
CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-ec6d90b7-4
0.450

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-4
0.450

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-2
0.447

View
COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-20
0.446

View
CO[C@@]1(C(=O)Nc2cncc3cc(C#N)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-2
0.442

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

PET-UNK-f4e47ebd-4
0.441

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

EDJ-MED-d08626de-2
0.440

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-3
0.440

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

EDJ-MED-d08626de-1
0.440

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

PET-UNK-29afea89-2
0.440

View
CO[C@]1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CCOc2cc(F)c(Cl)cc21

EDJ-MED-93390d0c-3
0.439

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

EDJ-MED-611d11e7-10
0.436

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

PET-UNK-f4e47ebd-17
0.436

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

MAT-POS-a5ef2d74-3
0.436

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-1
0.434

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

PET-UNK-b78139fa-3
0.432

View
CNS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

EDJ-MED-6bf93aa8-1
0.431

View
COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-2
0.431

View
COc1cc2c(NC(=O)[C@]3(OC)CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cn1

PET-UNK-b566c0b0-3
0.430

View
CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-3
0.430

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-11
0.429

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-21
0.429

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-3
0.429

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

MAT-POS-993cdc78-1
0.429

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

MAT-POS-993cdc78-2
0.429

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)NO)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-1
0.427

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)N(C)C)ccc23)CCOc2ccc(Cl)cc21

EDJ-MED-1b46f08e-1
0.427

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

MAR-UCB-fd2e172f-24
0.427

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

PET-UNK-0df12184-5
0.427

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2c1

EDJ-MED-611d11e7-7
0.425

View
COc1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-96f51285-1
0.425

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-20
0.425

View
COc1ccc2cncc(NC(=O)[C@@]3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-24589f88-1
0.425

View
CO[C@@]1(C(=O)Nc2cncc3sncc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-1
0.423

View
COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2c(F)cc(F)cc21

EDJ-MED-ee742daa-3
0.422

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)N(C)C(N)=O)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-3
0.421

View
CNC(=O)NS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

MIC-UNK-7f86385f-4
0.421

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

ALP-POS-6f6ae286-2
0.421

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

PET-UNK-1e13ef09-4
0.421

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

PET-UNK-4b4f2bb7-5
0.421

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)NC(N)=O)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-2
0.420

View
COC1(C(=O)Nc2cncc3ccc(OC(F)F)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-11
0.419

View
CNC(=O)N(C)S(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

MIC-UNK-7f86385f-5
0.418

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-7
0.416

View
COC1(C(=O)Nc2cncc3ccc(C(F)(F)F)cc23)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-3
0.414

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

PET-UNK-4b4f2bb7-2
0.414

View
COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cn1

PET-UNK-f4e47ebd-2
0.413

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-1
0.412

View

Discussion:

Contributor: Peter Kenny - Sat, 17 Jul 2021 13:39:47 +0000