Molecule Details

ALP-POS-347519b5-3 View Submission
CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)C2C3CCC(O3)C2C1
Molecular Properties
SMILES:
CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)C2C3CCC(O3)C2C1
MW: 401.14
Fraction sp3: 0.5
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 88.6
cLogP: 1.86
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)C2C3CCC(C3)C2C1

ALP-POS-347519b5-1
0.670

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

MAT-POS-24589f88-3
0.456

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

MAT-POS-dd3ad2b5-4
0.456

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

MAT-POS-24589f88-2
0.456

View
CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

ALP-POS-d054b76b-1
0.437

View
N#Cc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-24
0.436

View
O=C(Nc1cncc2ccccc12)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-11
0.433

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

ALP-POS-d054b76b-2
0.433

View
CS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-5
0.433

View
CS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-4
0.433

View
CS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-6
0.433

View
CS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-9
0.431

View
CS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-10
0.431

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

MAT-POS-64942dd0-3
0.426

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)CC2C3CCC(C3)C21

ALP-POS-347519b5-2
0.422

View
Cc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-34
0.422

View
CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-0047eae5-1
0.421

View
NS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-16
0.418

View
NS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-15
0.418

View
Cc1c(Cl)ccc2c1[C@H](C(=O)Nc1cncc3ccccc13)CCO2

EDJ-MED-e4b030d8-8
0.413

View
Cc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-29
0.413

View
N#Cc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-36
0.413

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

PET-UNK-d61f3ea6-2
0.413

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

MAT-POS-5cd9ea36-4
0.411

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cccc21

RAL-THA-05e671eb-21
0.410

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cccc21

RAL-THA-05e671eb-22
0.410

View
COc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-23
0.408

View
CC1(C)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)CN1S(C)(=O)=O

MAT-POS-2e8b2191-1
0.407

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

MAT-POS-5cd9ea36-19
0.407

View
Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-5
0.404

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)c(Cl)c21

EDJ-MED-e4b030d8-10
0.404

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)c(Cl)c21

RAL-THA-05e671eb-27
0.404

View
Cc1ccc2c(c1)[C@H](C(=O)Nc1cncc3ccccc13)CCO2

ADA-UCB-dc2b944c-5
0.404

View
Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-12
0.404

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

MAT-POS-4223bc15-1
0.404

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

MAT-POS-4223bc15-3
0.404

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

MAT-POS-4223bc15-6
0.404

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

PET-UNK-d61f3ea6-3
0.404

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

ALP-POS-d054b76b-4
0.404

View
O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2[C@H]2CC[C@@H]1O2

RAL-THA-c9f97604-1
0.402

View
NS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-2
0.402

View
NS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-3
0.402

View
NS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-1
0.402

View
CS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-6
0.402

View
CS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-b774e9fe-2
0.402

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

ALP-POS-ce760d3f-1
0.400

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21

RAL-THA-05e671eb-1
0.400

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)c(F)c21

RAL-THA-05e671eb-28
0.400

View
COc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-35
0.400

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

MAT-POS-4223bc15-2
0.400

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

RAL-THA-ee48ba5f-5
0.400

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

JOH-SUS-07b743f6-3
0.398

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccccc21

EDJ-MED-139368ae-2
0.398

View
O=C(Nc1cncc2ccccc12)C1CCOc2cccc(Cl)c21

RAL-THA-05e671eb-32
0.398

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

MAT-POS-dd1fff26-1
0.397

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

MAT-POS-dd1fff26-2
0.397

View
N#CC1OCC1S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

JOH-SUS-07b743f6-5
0.397

View
N#CC1OC1S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

JOH-SUS-07b743f6-7
0.397

View
O=C(CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1)C1CC1

ANN-CHE-e1757302-1
0.397

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

MAT-POS-5cd9ea36-10
0.397

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

EDJ-MED-eb111c00-4
0.396

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

MAT-POS-4223bc15-13
0.396

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

BRU-THA-98e973b9-1
0.396

View
O=C(Nc1cncc2ccccc12)C1CCN(S(=O)(=O)O)c2ccc(Cl)cc21

DAR-DIA-0f2f46c9-10
0.396

View
CS(=O)(=O)N1CCC(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

MIC-UNK-06e5f114-4
0.395

View
CS(=O)(=O)N1CCC(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1

MIC-UNK-37660950-4
0.395

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

EDJ-MED-76744c27-5
0.395

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

MAT-POS-5cd9ea36-20
0.395

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)nc21

EDJ-MED-e4b030d8-9
0.394

View
O=C(Nc1cncc2ccccc12)C1CCOc2cccc(F)c21

RAL-THA-05e671eb-33
0.394

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)ccc21

RAL-THA-05e671eb-13
0.394

View
O=C(Nc1cncc2ccccc12)C1COc2c(Cl)cccc21

FRA-DIA-c7e803f4-1
0.394

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cccc21

FRA-DIA-0fa076fe-1
0.394

View
CC1OCCC1S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

ALF-EVA-07677224-4
0.393

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CO1

JOH-SUS-07b743f6-6
0.393

View
CNC(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-17
0.393

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21

EDJ-MED-1981ceba-2
0.393

View
CNC(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

LAU-MED-88a3970a-18
0.393

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

BEN-DND-32596b04-7
0.393

View
O=C(Nc1cncc2ccccc12)C1CCOc2c1ccc(Cl)c2Cl

ALP-POS-869ac754-2
0.392

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

ALF-EVA-07677224-3
0.391

View
CNS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-8
0.391

View
CNS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-9
0.391

View
CNS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-7
0.391

View
CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-3
0.391

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(O)ccc(Cl)c21

ALP-UNI-4b8a177c-1
0.390

View
N#Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-15
0.390

View
CC(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAR-UCB-6ab2ec87-7
0.390

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)cnc21

RAL-THA-05e671eb-26
0.390

View
O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)C(=O)c2ccc(Cl)cc21

EDJ-MED-12c4873b-6
0.389

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

MAT-POS-5cd9ea36-17
0.389

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

MAT-POS-4223bc15-7
0.389

View
O=C(Nc1cncc2ccccc12)C1CN([C@@H]2CCNC2=O)C(=O)c2ccc(Cl)cc21

RAL-THA-8f106089-3
0.389

View
CC(C)(CS(=O)(=O)N1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1)S(C)(=O)=O

EDJ-MED-28cccd0c-2
0.389

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

MAT-POS-5cd9ea36-2
0.389

View
O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)C(=O)c2ccc(Cl)cc21

EDJ-MED-43f8f7d6-7
0.389

View
O=C(Nc1cncc2ccccc12)C1CN([C@H]2CCNC2=O)C(=O)c2ccc(Cl)cc21

RAL-THA-8f106089-4
0.389

View
CS(=O)(=O)CNC(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-5
0.389

View
C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ALF-EVA-5b152d2f-6
0.389

View
COc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-30
0.389

View

Discussion:

Contributor: Alpha Lee, PostEra - Thu, 08 Apr 2021 00:46:27 +0000