Molecule Details

PET-UNK-329a9ce9-3 View Submission
CS(=O)(=O)Nc1cc2c(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cc1F
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CS(=O)(=O)Nc1cc2c(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cc1F
MW: 497.03
Fraction sp3: 0.2
HBA: 6
HBD: 2
Rotatable Bonds: 4
TPSA: 122.3
cLogP: 3.05
Covalent Warhead: ✔️
Covalent Fragment: ✗

Hetero_hetero

CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-d9f3798e-3

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

PET-UNK-09a29654-2

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

PET-UNK-09a29654-1

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

EDG-MED-10fcb19e-1

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

PET-UNK-09a29654-3

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-1

View

CN(c1cc2c(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cc1F)S(C)(=O)=O

PET-UNK-329a9ce9-4
0.724

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1

PET-UNK-329a9ce9-1
0.694

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1

ALP-POS-e6e0c683-4
0.680

View
CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1

PET-UNK-1e13ef09-2
0.680

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

PET-UNK-1b92fa34-2
0.663

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

PET-UNK-1e13ef09-1
0.649

View
CN(c1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1)S(C)(=O)=O

PET-UNK-329a9ce9-2
0.637

View
O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-6
0.612

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-1
0.608

View
O=C(Nc1cncc2cnccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-5
0.608

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

PET-UNK-1e13ef09-4
0.608

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

PET-UNK-1e13ef09-3
0.608

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

PET-UNK-09a29654-2
0.600

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

PET-UNK-e9bc7c59-2
0.590

View
CN1C[C@@H](C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-e9bc7c59-5
0.585

View
O=C(Nc1cncc2oncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b1ef24dc-19
0.564

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

PET-UNK-e274cad4-5
0.553

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

PET-UNK-e274cad4-10
0.549

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

PET-UNK-b1ef24dc-20
0.549

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-329a9ce9-7
0.545

View
O=C(Nc1cncc2cnsc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b1ef24dc-18
0.539

View
O=C(Nc1cncc2cnoc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b1ef24dc-17
0.539

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

JOH-UNI-d2a12aa9-2
0.539

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CS(=O)(=O)Cc4ccc(Br)cc43)c2c1

MAT-POS-1a13cd81-1
0.514

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)C1

PET-UNK-c6bcc80b-2
0.509

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)C1

PET-UNK-c6bcc80b-9
0.509

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-4
0.481

View
CS(=O)(=O)Nc1cc2cncc(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2cc1F

PET-UNK-c6bcc80b-1
0.480

View
CS(=O)(=O)Nc1cc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2cc1F

PET-UNK-c6bcc80b-8
0.480

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

PET-UNK-b38839dc-7
0.465

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

PET-UNK-a7639856-2
0.465

View
O=C(Nc1cncc2cc(F)c(F)cc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-6
0.462

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

PET-UNK-09a29654-5
0.458

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-3
0.451

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-10
0.451

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-3
0.445

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

PET-UNK-e9bc7c59-8
0.445

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

PET-UNK-81b485b5-10
0.441

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

PET-UNK-81b485b5-24
0.441

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

PET-UNK-b38839dc-10
0.441

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

PET-UNK-03fd2068-3
0.438

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

PET-UNK-09a29654-3
0.437

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

PET-UNK-e9bc7c59-3
0.436

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

PET-UNK-03fd2068-4
0.430

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
0.430

View
CN1C[C@@H](C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-e9bc7c59-6
0.429

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

EDJ-MED-670ad2ee-6
0.426

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

EDJ-MED-841e0cf0-5
0.426

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

EDJ-MED-670ad2ee-5
0.426

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

TET-ENA-382364b7-1
0.421

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

FRA-DIA-6238d354-2
0.421

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

PET-UNK-b38839dc-8
0.419

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-d9f3798e-2
0.415

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

EDJ-MED-841e0cf0-7
0.414

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

EDJ-MED-670ad2ee-9
0.414

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

EDJ-MED-670ad2ee-10
0.414

View
CN(C)c1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-ee8352fa-5
0.412

View
O=C(Nc1cncc2cc(F)c(F)cc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-7
0.411

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

EDJ-MED-670ad2ee-8
0.410

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

EDJ-MED-841e0cf0-6
0.410

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

EDJ-MED-670ad2ee-7
0.410

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDG-MED-f9979214-1
0.410

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-7
0.409

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-d9f3798e-3
0.407

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

PET-UNK-19e211a9-5
0.406

View
CN(C)c1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-19e211a9-6
0.406

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-5
0.405

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

PET-UNK-b38839dc-4
0.405

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

EDJ-MED-f9b78f78-1
0.404

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-329a9ce9-8
0.403

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)C1

MAT-POS-2e8b2191-10
0.403

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

PET-UNK-7bb24635-5
0.402

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

EDJ-MED-ede277f6-10
0.402

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
0.402

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)C1

MAT-POS-b4d6b7fc-1
0.400

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

PET-UNK-f4e47ebd-9
0.400

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(OC)c(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

JOH-UNI-d2a12aa9-4
0.398

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

PET-UNK-f4e47ebd-12
0.398

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

PET-UNK-b38839dc-16
0.398

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

PET-UNK-7279c968-9
0.397

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

MAT-POS-81ae2990-3
0.395

View
CN(c1ccc2c(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O

EDJ-MED-f9b78f78-2
0.395

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

EDJ-MED-d9f3798e-1
0.395

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

PET-UNK-f4e47ebd-11
0.395

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-5
0.395

View
CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ERI-UCB-8d4e5055-4
0.395

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

MAT-POS-dd3ad2b5-4
0.395

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

MAT-POS-24589f88-2
0.395

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

MAT-POS-24589f88-3
0.395

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

PET-UNK-f4e47ebd-10
0.395

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

PET-UNK-b38839dc-11
0.393

View
CS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-5
0.393

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAT-POS-7ddaf7de-2
0.391

View
CS(=O)(=O)c1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

ERI-UCB-8d4e5055-3
0.391

View
CS(=O)(=O)Nc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-c6bcc80b-7
0.391

View
CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

MAT-POS-c7726e07-8
0.391

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-be9e6f63-3
0.391

View
CS(=O)(=O)Nc1ccc2c(NC(=O)[C@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

MAT-POS-c7726e07-7
0.391

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-378a25ea-25
0.391

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

PET-UNK-ff046148-4
0.390

View

Discussion:

Contributor: Peter Kenny - Sun, 27 Jun 2021 21:59:50 +0000