Molecule Details

LON-WEI-b8d98729-24 View Submission
C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1
Molecular Properties
SMILES:
C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1
MW: 437.952
Fraction sp3: 0.09
HBA: 4
HBD: 1
Rotatable Bonds: 7
TPSA: 62.3
cLogP: 5.3559
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-7720732840
Order Status
Shipped: 2020-04-09

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-47
0.790

View
C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-22
0.729

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-d1c9908a-2
0.729

View
C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-33
0.721

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-11
0.663

View
C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-b8d98729-6
0.659

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(F)cc1)c1cccnc1

LON-WEI-adc59df6-41
0.644

View
C=CC(=O)N(c1ccc(NC(C)=O)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1)c1cccnc1

JAN-GHE-d851b096-4
0.636

View
C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-2
0.620

View
C=CC(=O)N(c1ccc(N(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

BRU-LEF-973da26b-1
0.614

View
C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-40
0.606

View
C=CC(=O)N(c1ccc(C(C)(C)O)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RIT-AID-af4ac3d4-1
0.604

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-d1c9908a-11
0.604

View
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-44
0.604

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-d1c9908a-7
0.600

View
C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-b8d98729-35
0.598

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1)c1cccnc1

RAL-MED-9a5eb9cb-9
0.591

View
C=CC(=O)N(c1ccc(I)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cncnc1

ALP-POS-568d9d36-1
0.588

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-27
0.587

View
C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-12
0.587

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-d1c9908a-5
0.574

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(F)c1)c1cccnc1

LON-WEI-adc59df6-46
0.570

View
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-21
0.568

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cncnc1

WIL-UNI-a125ac6f-1
0.562

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccnc1

NIM-NMI-8bb27a2b-25
0.558

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-b8d98729-14
0.558

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(Cl)cc1F)c1cccnc1

LON-WEI-adc59df6-33
0.542

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccccc1Cl)c1cccnc1

LON-WEI-adc59df6-42
0.533

View
C=CC(=O)N(c1cccc(Cl)c1)C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

JAN-GHE-d851b096-9
0.533

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(Br)c1)c1cccnc1

LON-WEI-adc59df6-5
0.531

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-8f408cad-10
0.531

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(OC)c1)c1cccnc1

LON-WEI-adc59df6-12
0.526

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(C(F)(F)F)c1)c1cccnc1

LON-WEI-adc59df6-15
0.526

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)nc1)c1cccnc1

LON-WEI-adc59df6-37
0.526

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(C(=O)OC)c1)c1cccnc1

LON-WEI-adc59df6-24
0.525

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC)c1cccnc1

LON-WEI-adc59df6-3
0.523

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1

LON-WEI-adc59df6-20
0.521

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OCc2ccccc2)cc1)c1cccnc1

LON-WEI-adc59df6-13
0.519

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC)c1cccnc1

LON-WEI-adc59df6-30
0.517

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC)c1cccnc1

RAL-MED-9a5eb9cb-10
0.511

View
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-b8d98729-9
0.505

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1

LON-WEI-adc59df6-4
0.505

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc2c(c1)OCO2)c1cccnc1

LON-WEI-adc59df6-43
0.505

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1

LON-WEI-d1c9908a-6
0.500

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1

NIM-NMI-8bb27a2b-28
0.500

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc2c(c1)CCC2)c1cccnc1

LON-WEI-adc59df6-11
0.495

View
C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1

LON-WEI-b8d98729-17
0.495

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc2ccccc2c1)c1cccnc1

NIM-NMI-8bb27a2b-26
0.495

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(Cl)c1C)c1cccnc1

LON-WEI-adc59df6-9
0.495

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-8f408cad-8
0.494

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(F)cc1C)c1cccnc1

LON-WEI-adc59df6-16
0.490

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(F)c1C)c1cccnc1

LON-WEI-d1c9908a-9
0.490

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1Cl)c1cccnc1

NIM-NMI-8bb27a2b-21
0.490

View
C=CC(=O)N(c1ccccn1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

BRU-LEF-e1854a6f-1
0.490

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1C)c1cccnc1

NIM-NMI-8bb27a2b-22
0.490

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC1)c1cccnc1

LON-WEI-adc59df6-44
0.489

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)C)c1cccnc1

LON-WEI-adc59df6-21
0.489

View
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-25
0.486

View
C=CC(=O)N(c1ccc(CCC#N)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-78
0.485

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCSC)c1cccnc1

LON-WEI-adc59df6-17
0.484

View
C=CC(=O)N(c1ccc(N2CCC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-95
0.484

View
C=CC(=O)N(c1ccc(C(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-80
0.484

View
C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1cccc(F)c1C)c1cccnc1

LON-WEI-b8d98729-36
0.481

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccccc1-c1ccccc1)c1cccnc1

LON-WEI-adc59df6-34
0.480

View
C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccccc1Br)c1cccnc1

LON-WEI-d1c9908a-12
0.480

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC1)c1cccnc1

LON-WEI-adc59df6-14
0.479

View
C=CC(=O)N(c1ccc(C(C)(C)C#N)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-82
0.479

View
C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-b8d98729-7
0.478

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

RAL-MED-9a5eb9cb-12
0.478

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-4
0.478

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccccc1OC)c1cccnc1

LON-WEI-adc59df6-18
0.475

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccn1)c1cccnc1

BRU-LEF-8bac3ce8-1
0.474

View
C=CC(=O)N(C)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-6
0.472

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1cccc(F)c1C)c1cccnc1

LON-WEI-d1c9908a-13
0.471

View
C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccccc1Br)c1cccnc1

LON-WEI-b8d98729-19
0.470

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccc(F)cc1)c1cccnc1

LON-WEI-adc59df6-23
0.470

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1Br)c1cccnc1

LON-WEI-b8d98729-41
0.469

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCCSC)c1cccnc1

LON-WEI-adc59df6-10
0.469

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCC1)c1cccnc1

LON-WEI-adc59df6-35
0.469

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-d1c9908a-1
0.468

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CC1)c1cccnc1

NIM-NMI-8bb27a2b-17
0.468

View
C=CC(=O)N(C(C(=O)Nc1ccc(OC)cc1)c1cccnc1)C(C)(C)C

RAL-MED-9a5eb9cb-14
0.467

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-d1c9908a-10
0.465

View
C/C=C/C(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-4
0.465

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCOCC1)c1cccnc1

LON-WEI-adc59df6-39
0.465

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1cccnc1)c1cccnc1

LON-WEI-adc59df6-28
0.464

View
C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-b8d98729-10
0.463

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN(C)C)c1cccnc1

LON-WEI-adc59df6-29
0.463

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)CC)c1cccnc1

LON-WEI-adc59df6-31
0.463

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1

LON-WEI-b8d98729-16
0.462

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1OC)c1cccnc1

LON-WEI-adc59df6-45
0.462

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(OCc2ccccc2)c1)c1cccnc1

LON-WEI-adc59df6-38
0.459

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1

LON-WEI-adc59df6-8
0.459

View
C=CC(=O)N(c1ccc(C(F)(F)CF)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-91
0.458

View
COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)/C=C/CN(C)C)c2ccc(C(F)(F)F)cc2)cc1

RAL-MED-9a5eb9cb-5
0.457

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@H](C(=O)Nc1c(C)cccc1CC)c1cccnc1

ERI-UCB-fbdd3ea1-1
0.456

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-39
0.456

View
C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-29
0.456

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-d1c9908a-3
0.456

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cccnc1

ERI-UCB-fbdd3ea1-2
0.456

View

Discussion:

Contributor: London Lab, Weizmann Institute of Science - Wed, 15 Apr 2020 22:10:30 +0000