Molecule Details

LON-WEI-b8d98729-48 View Submission
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1
Molecular Properties
SMILES:
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1
MW: 456.571
Fraction sp3: 0.15
HBA: 5
HBD: 1
Rotatable Bonds: 7
TPSA: 75.19
cLogP: 5.46112
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-9502081947
Order Status
Shipped: 2020-04-09

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1

LON-WEI-b8d98729-38
0.686

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

LON-WEI-b8d98729-9
0.663

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-42
0.663

View
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-b8d98729-31
0.663

View
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-1
0.654

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

LON-WEI-b8d98729-25
0.654

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

LON-WEI-b8d98729-44
0.650

View
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-18
0.644

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

LON-WEI-b8d98729-29
0.644

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

LON-WEI-d1c9908a-10
0.640

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

LON-WEI-b8d98729-2
0.634

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

LON-WEI-b8d98729-39
0.627

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

ERI-UCB-fbdd3ea1-2
0.627

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

ERI-UCB-fbdd3ea1-1
0.627

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

LON-WEI-b8d98729-45
0.615

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-d1c9908a-8
0.615

View
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-20
0.560

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-46
0.556

View
C=CC(=O)N(c1cc(C(C)(C)C#N)n[nH]1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

DAR-DIA-2b784ede-42
0.535

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

ERI-UCB-fbdd3ea1-3
0.509

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

NIM-NMI-8bb27a2b-22
0.500

View
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1c(CC)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-53
0.486

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

NIM-NMI-8bb27a2b-21
0.486

View
C=CC(=O)N(c1ccc(CCl)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-7
0.477

View
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-48
0.474

View
C=CC(=O)N(c1ccc(CCl)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-9
0.473

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc2ncsc2c1

ALP-POS-e980f4ea-24
0.472

View
C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-11
0.469

View
C=CC(=O)N(c1cc(C(C)(C)Cl)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-45
0.466

View
C=CC(=O)N(c1ccc(CC#N)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-10
0.461

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2ncsc2c1

BRU-THA-92256091-51
0.456

View
C=CC(=O)N(c1cc2c(s1)CCCC2)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-46
0.455

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2ncsc2c1

ALP-POS-ced8ea4d-24
0.452

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

LON-WEI-b8d98729-16
0.449

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

LON-WEI-adc59df6-73
0.449

View
C=CC(=O)N(c1ccc(CCl)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-8
0.448

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccccc1Br)c1cccnc1

LON-WEI-b8d98729-13
0.447

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

LON-WEI-b8d98729-14
0.439

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-18
0.438

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-16
0.438

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1C)c1cccnc1

NIM-NMI-8bb27a2b-6
0.438

View
C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-12
0.433

View
C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-15
0.427

View
C=CC(=O)N(c1ccc(C2(C#N)CCCC2)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-14
0.427

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

LON-WEI-b8d98729-11
0.426

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

LON-WEI-d1c9908a-12
0.426

View
C=CC(=O)N(c1cc(C(C)(C)Cl)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-34
0.425

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-35
0.424

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1Cl)c1cccnc1

NIM-NMI-8bb27a2b-7
0.424

View
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(CC)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-52
0.420

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

LON-WEI-8f408cad-10
0.419

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

LON-WEI-b8d98729-35
0.417

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

JAN-GHE-d851b096-9
0.414

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

LON-WEI-8f408cad-9
0.414

View
C=CC(=O)N(c1ccc(I)c(Br)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-79
0.414

View
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(CC)cccc1CCO)c1cccnc1

DAR-DIA-2b784ede-50
0.413

View
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1C(C)C)c1cccnc1

DAR-DIA-2b784ede-51
0.413

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

LON-WEI-adc59df6-30
0.411

View
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-26
0.408

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-30
0.408

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

LON-WEI-d1c9908a-6
0.408

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

LON-WEI-adc59df6-5
0.405

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

LON-WEI-b8d98729-17
0.405

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

LON-WEI-b8d98729-36
0.405

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

JAN-GHE-d851b096-4
0.404

View
C=CC(=O)N(c1cc(C(C)(C)C#N)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-36
0.403

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

LON-WEI-adc59df6-42
0.402

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

LON-WEI-b8d98729-33
0.402

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

LON-WEI-b8d98729-28
0.400

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

JAN-GHE-d851b096-8
0.400

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(C)cccc1CO)c1cnccc1C

DAR-DIA-2b784ede-38
0.398

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

LON-WEI-adc59df6-16
0.398

View
C#Cc1cccc(N(C(=O)C=C)C(C(=O)NC(C)(C)C)c2cccnc2)c1

LON-WEI-adc59df6-103
0.398

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-17
0.397

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

LON-WEI-adc59df6-46
0.397

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

LON-WEI-adc59df6-14
0.396

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

LON-WEI-d1c9908a-3
0.395

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

BRU-LEF-8bac3ce8-1
0.395

View
C=CC(=O)N(c1cnc(N(C)C)nc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-70
0.394

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

LON-WEI-b8d98729-19
0.393

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

LON-WEI-adc59df6-24
0.392

View
C=CC(=O)N(c1ccc2c(c1)NC(=O)NC2)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-88
0.392

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

LON-WEI-b8d98729-40
0.392

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

LON-WEI-b8d98729-41
0.391

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

LON-WEI-adc59df6-44
0.391

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

LON-WEI-adc59df6-33
0.390

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

LON-WEI-adc59df6-37
0.390

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

LON-WEI-adc59df6-9
0.390

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
0.390

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

LON-WEI-adc59df6-12
0.390

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

LON-WEI-adc59df6-35
0.389

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

LON-WEI-b8d98729-8
0.388

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

LON-WEI-b8d98729-37
0.388

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

LON-WEI-adc59df6-39
0.388

View
C=CC(=O)N(c1ccc2cc[nH]c2c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-68
0.388

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

NIM-NMI-8bb27a2b-18
0.388

View
C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-13
0.388

View
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-b8d98729-32
0.387

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

LON-WEI-adc59df6-3
0.387

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

LON-WEI-d1c9908a-9
0.387

View

Discussion:

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