Molecule Details

ROB-CAM-4c532489-1 View Submission
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(CN)c23)C1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(CN)c23)C1
MW: 444.1
Fraction sp3: 0.24
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 105.39
cLogP: 2.84
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

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

EDJ-MED-d1555997-2
0.770

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

EDJ-MED-d1555997-1
0.753

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

MAT-POS-dd3ad2b5-4
0.628

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

MAT-POS-24589f88-3
0.628

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

PET-UNK-e274cad4-8
0.628

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

MAT-POS-24589f88-2
0.628

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-81ae2990-1
0.621

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

PET-UNK-f4e47ebd-10
0.611

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

PET-UNK-b1ef24dc-25
0.604

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

PET-UNK-03fd2068-4
0.602

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

PET-UNK-b1ef24dc-26
0.598

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

PET-UNK-f4e47ebd-9
0.598

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

PET-UNK-e274cad4-3
0.598

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

PET-UNK-03fd2068-3
0.598

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

FRA-DIA-6238d354-2
0.592

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CS(=O)(=O)C1

EDJ-MED-ede277f6-11
0.589

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

ALP-POS-e6e0c683-3
0.588

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-81ae2990-4
0.579

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

PET-UNK-f4e47ebd-12
0.574

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-b4d6b7fc-8
0.570

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)cc(Cl)c34)C2)CC1

MAT-POS-81ae2990-2
0.570

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-81ae2990-7
0.570

View
CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-ede277f6-3
0.569

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

PET-UNK-b38839dc-8
0.569

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

PET-UNK-f4e47ebd-11
0.569

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

BEN-DND-f06bfa8e-9
0.566

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

PET-UNK-b38839dc-7
0.563

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

BEN-DND-f06bfa8e-8
0.560

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

PET-UNK-b38839dc-6
0.556

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

PET-UNK-b1ef24dc-27
0.556

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

PET-UNK-7f7e354d-4
0.550

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

PET-UNK-b1ef24dc-28
0.550

View
Cc1c(NS(C)(=O)=O)ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c12

MAT-POS-13080fc6-1
0.550

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

BEN-DND-f06bfa8e-10
0.549

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

BEN-DND-f06bfa8e-7
0.544

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)cc(Cl)c34)C2)CC1

MAT-POS-81ae2990-5
0.532

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

MAT-POS-4223bc15-6
0.529

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-0186a59b-4
0.528

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Br)c23)C1

MIC-UNK-51049f1a-4
0.528

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)cc(Cl)c34)C2)CC1

MAT-POS-81ae2990-8
0.523

View
Cc1cc(S(C)(=O)=O)cc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c12

MAT-POS-13080fc6-3
0.522

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

PET-UNK-158bee2a-15
0.521

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(C)c23)C1

MAT-POS-13080fc6-5
0.518

View
N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-ede277f6-5
0.518

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

PET-UNK-158bee2a-14
0.516

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

MAT-POS-4223bc15-1
0.515

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

MAT-POS-4223bc15-3
0.515

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

MAT-POS-dd1fff26-1
0.514

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

MAT-POS-5cd9ea36-10
0.514

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

MAT-POS-dd1fff26-2
0.514

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

PET-UNK-158bee2a-16
0.511

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

MAT-POS-4223bc15-2
0.510

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

PET-UNK-d61f3ea6-2
0.510

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

MAT-POS-5cd9ea36-17
0.509

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2snc3ccccc23)C1

PET-UNK-158bee2a-13
0.505

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

BRU-THA-d60fe444-1
0.505

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2)Cc2ccc(Cl)cc21

EDJ-MED-76744c27-3
0.505

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

BEN-DND-32596b04-8
0.505

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(C(F)F)c23)C1

MIC-UNK-51049f1a-3
0.505

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

PET-UNK-af70882d-3
0.500

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

PET-UNK-af70882d-4
0.500

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

BEN-DND-32596b04-7
0.500

View
N#CC1CC(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1

MAT-POS-4223bc15-10
0.500

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

EDJ-MED-76744c27-5
0.500

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

EDJ-MED-4fff0a85-2
0.500

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

EDJ-MED-7f6e5b75-1
0.500

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(S(C)(=O)=O)cc(C)c23)C1

MAT-POS-13080fc6-6
0.500

View
C[C@@H]1C[C@@H](C)N1CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

ANN-CHE-e1757302-2
0.500

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

MAT-POS-5cd9ea36-23
0.495

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1)NC1CC1

EDJ-MED-ede277f6-9
0.495

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

MAT-POS-5cd9ea36-16
0.495

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

PET-UNK-d61f3ea6-3
0.495

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

MAT-POS-4223bc15-5
0.495

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2COC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-7
0.495

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CNC2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-15
0.495

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CC2)Cc2ccc(Cl)cc21

MAT-POS-5cd9ea36-2
0.495

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

MAT-POS-81ae2990-3
0.491

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2ccc(F)s2)Cc2ccc(Cl)cc21

ALF-EVA-07677224-2
0.491

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

PET-UNK-de87a406-1
0.491

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

MAT-POS-4223bc15-29
0.491

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

MAT-POS-5cd9ea36-4
0.491

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

MAT-POS-5cd9ea36-24
0.491

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

BRU-THA-98e973b9-1
0.491

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

EDJ-MED-670ad2ee-9
0.491

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

EDJ-MED-841e0cf0-7
0.491

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

MAT-POS-4223bc15-13
0.491

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

PET-UNK-b1ef24dc-29
0.491

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

EDJ-MED-670ad2ee-10
0.491

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

EDJ-MED-670ad2ee-6
0.491

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

EDJ-MED-670ad2ee-5
0.491

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

EDJ-MED-841e0cf0-5
0.491

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-bf364d7a-7
0.487

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

ALF-EVA-07677224-7
0.487

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

EDJ-MED-76744c27-4
0.487

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CNC1

ALF-EVA-07677224-9
0.487

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

MAT-POS-bf364d7a-8
0.487

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

MAT-POS-4223bc15-4
0.486

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

BEN-DND-32596b04-5
0.486

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

ALF-EVA-0e90125c-4
0.486

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

PET-UNK-ff046148-4
0.486

View

Discussion:

Contributor: Robert Glen, Cambridge University - Mon, 24 May 2021 14:31:29 +0000