Molecule Details

LON-WEI-adc59df6-81 View Submission
C=CC(=O)N(c1cnc(C)s1)C(C(=O)NC(C)(C)C)c1cccnc1
Molecular Properties
SMILES:
C=CC(=O)N(c1cnc(C)s1)C(C(=O)NC(C)(C)C)c1cccnc1
MW: 358.467
Fraction sp3: 0.33
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 75.19
cLogP: 3.02152
Covalent Warhead: ✔️
Covalent Fragment: ✗

Long aliphatic chain

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

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

LON-WEI-8f408cad-8
0.610

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

LON-WEI-adc59df6-70
0.588

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
0.588

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

LON-WEI-adc59df6-80
0.575

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

LON-WEI-b8d98729-32
0.573

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-b8d98729-23
0.573

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

LON-WEI-b8d98729-6
0.568

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

RAL-MED-9a5eb9cb-12
0.568

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

ERI-UCB-fbdd3ea1-4
0.568

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

LON-WEI-b8d98729-10
0.566

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

LON-WEI-adc59df6-73
0.566

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

ERI-UCB-fbdd3ea1-15
0.560

View
C=CC(=O)N(c1cc(C)cc(N)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-101
0.560

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

JAN-GHE-d851b096-8
0.554

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

LON-WEI-d1c9908a-1
0.554

View
C=CC(=O)N(c1cc(C(C)(C)C)nn1C)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-11
0.554

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

LON-WEI-8f408cad-9
0.553

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

LON-WEI-adc59df6-78
0.552

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

LON-WEI-adc59df6-82
0.548

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

LON-WEI-adc59df6-91
0.541

View
C=CC(=O)N(c1cc(C(C)(C)C)nn1C(C)C)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-13
0.541

View
C=CC(=O)N(c1cnc(OC)c(Br)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-84
0.540

View
C#Cc1cncc(N(C(=O)C=C)C(C(=O)NC(C)(C)C)c2cccnc2)c1

LON-WEI-adc59df6-74
0.535

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

LON-WEI-adc59df6-79
0.535

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

LON-WEI-adc59df6-95
0.535

View
C=CC(=O)N(c1cnn(C2CC2)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-85
0.534

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

LON-WEI-b8d98729-31
0.533

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

LON-WEI-adc59df6-103
0.529

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

ERI-UCB-fbdd3ea1-17
0.529

View
C=CC(=O)N(c1cc(C(C)(C)C)nn1CC)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-12
0.529

View
C#CCOc1ccc(N(C(=O)C=C)C(C(=O)NC(C)(C)C)c2cccnc2)cc1

LON-WEI-adc59df6-87
0.528

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1CC)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-16
0.523

View
C=CC(=O)N(c1cnc(OC)c(C#N)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-65
0.522

View
C=CC(=O)N(c1ccc2c(ccn2C)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-104
0.522

View
C=CC(=O)N(c1cc(C2CC2)on1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-30
0.517

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

LON-WEI-adc59df6-68
0.511

View
C=CC(=O)N(c1cc(C(C)(C)C)nn1Cc1ccccc1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-14
0.511

View
C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC(C)(C)C)c1cccnc1

NIR-WEI-f9286bb6-2
0.506

View
C=CC(=O)N(c1cccc(-c2cncnc2)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-100
0.505

View
C=CC(=O)N(c1cc(CC2CC2)on1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-31
0.505

View
C=CC(=O)N(c1ccc(C2CCOC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-83
0.500

View
C=CC(=O)N(c1ccc2c(c1)C=CCCC2)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-102
0.490

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

LON-WEI-adc59df6-3
0.488

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

LON-WEI-adc59df6-88
0.479

View
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-c59291d4-6
0.477

View
C=CC(=O)N(C(CO)CC#CC)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-72
0.477

View
C=CC(=O)N(C1CN(C(C)(C)C)C1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-19
0.477

View
CC(=O)C(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-33
0.477

View
C=CC(=O)N(c1ccccc1Oc1cc(F)cc(F)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-77
0.474

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

LON-WEI-adc59df6-21
0.471

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

LON-WEI-adc59df6-35
0.467

View
C=CC(=O)N(C1CC(C)OC1=O)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-93
0.466

View
C=CC(=O)N(C1CCOC1=O)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-96
0.466

View
C=CC(=O)N(C1CCN(C(C)(C)C)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-18
0.466

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

LON-WEI-adc59df6-30
0.465

View
C=CC(=O)N(CCC1COC(C)(C)C1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-76
0.462

View
C=CC(=O)N(C1CCC2(CCCC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-94
0.462

View
C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)C1CC12CC(C)(C)C2

LON-WEI-adc59df6-99
0.461

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

LON-WEI-adc59df6-14
0.461

View
C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1CC(C)(C)C

LON-WEI-adc59df6-69
0.461

View
C=CC(=O)N(C1CN(C2CC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-22
0.461

View
C=CC(=O)N(C1CC(CSC)C1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-75
0.461

View
C=CC(=O)N(C1CC(OC(C)(C)C)C1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-97
0.461

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

LON-WEI-adc59df6-41
0.457

View
C=CC(=O)N(C1CCN(C2CC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-21
0.456

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

LON-WEI-adc59df6-44
0.455

View
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-18
0.451

View
C=CC(=O)N(C1CCC(C)NC1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-86
0.451

View
C=CC(=O)N(C(C)COc1cccc(F)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-66
0.448

View
C=CC(=O)N(C1CCC2(CCCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-92
0.447

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

LON-WEI-adc59df6-28
0.446

View
C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@@H]1c1ccccc1

LON-WEI-adc59df6-62
0.446

View
C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1c1ccccc1

LON-WEI-adc59df6-63
0.446

View
C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)C1CC1c1ccccc1

LON-WEI-adc59df6-71
0.446

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

LON-WEI-adc59df6-29
0.444

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

LON-WEI-adc59df6-31
0.444

View
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)/C=C/c1ccccc1)c1cc(C(C)(C)C)on1

ERI-UCB-fbdd3ea1-32
0.443

View
C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@H]1C[C@H](c2ccccc2C)C1

LON-WEI-adc59df6-98
0.442

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCC1)c1cccnc1

ERI-UCB-fbdd3ea1-6
0.442

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

RAL-MED-9a5eb9cb-10
0.442

View
C=CC(=O)N(C1CC2(C1)CN(C(C)(C)C)C2)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-20
0.441

View
C=CC(=O)N(C1CCCC(C(C)C)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-67
0.441

View
C=CC(=O)N(C1COC2(CCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-89
0.441

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

LON-WEI-adc59df6-8
0.441

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

LON-WEI-adc59df6-2
0.438

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccncc1)c1cccnc1

LON-WEI-adc59df6-36
0.436

View
C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1C1CCCCC1

LON-WEI-adc59df6-64
0.436

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCC1)c1cccnc1

ERI-UCB-fbdd3ea1-7
0.436

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccccc1)c1cccnc1

LON-WEI-adc59df6-40
0.436

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

LON-WEI-d1c9908a-7
0.436

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CC1)c1cccnc1

NIM-NMI-8bb27a2b-3
0.435

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

LON-WEI-adc59df6-17
0.435

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

LON-WEI-adc59df6-42
0.435

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

LON-WEI-adc59df6-26
0.435

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

LON-WEI-adc59df6-39
0.432

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncnc1

RIT-AID-a497c99f-1
0.429

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

LON-WEI-adc59df6-7
0.429

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

LON-WEI-adc59df6-20
0.427

View
C=CC(=O)N(C1CC2(C1)CN(C1CC1)C2)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-23
0.427

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

LON-WEI-adc59df6-27
0.426

View

Discussion:

Contributor: London Lab, Weizmann Institute of Science - Fri, 01 May 2020 22:36:39 +0000