Molecule Details

NIM-NMI-8bb27a2b-8 View Submission
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccnc1
Molecular Properties
SMILES:
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccnc1
MW: 488.17
Fraction sp3: 0.25
HBA: 6
HBD: 1
Rotatable Bonds: 7
TPSA: 97.56
cLogP: 5.16
Covalent Warhead: ✔️
Covalent Fragment: ✗

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

View

C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccc2ccccc2c1)c1cccnc1

NIM-NMI-8bb27a2b-9
0.691

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1

LON-WEI-b8d98729-15
0.657

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

NIM-NMI-8bb27a2b-6
0.649

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-43
0.646

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

LON-WEI-b8d98729-23
0.644

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

NIM-NMI-8bb27a2b-3
0.641

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccnc(NC(C)(C)C)c1)c1cccnc1

ERI-UCB-fbdd3ea1-28
0.627

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCC(=O)OC)c1cccnc1

NIM-NMI-8bb27a2b-11
0.621

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

ERI-UCB-fbdd3ea1-7
0.621

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
0.612

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

ERI-UCB-fbdd3ea1-6
0.608

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

ERI-UCB-fbdd3ea1-9
0.604

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

NIM-NMI-8bb27a2b-4
0.604

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

LON-WEI-b8d98729-46
0.604

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

NIM-NMI-8bb27a2b-7
0.604

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCC(=O)OC(C)(C)C)c1cccnc1

NIM-NMI-8bb27a2b-5
0.602

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCC(=O)OCC)c1cccnc1

NIM-NMI-8bb27a2b-12
0.602

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

NIM-NMI-8bb27a2b-2
0.598

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1

ERI-UCB-fbdd3ea1-5
0.596

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1

NIM-NMI-8bb27a2b-1
0.596

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

LON-WEI-babf2c61-10
0.583

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCN(C)CC1)c1cccnc1

ERI-UCB-fbdd3ea1-8
0.578

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccccc1)c1cccnc1

NIM-NMI-8bb27a2b-10
0.574

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1

NIM-NMI-8bb27a2b-13
0.563

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCN1CCN(C)CC1)c1cccnc1

ERI-UCB-fbdd3ea1-10
0.547

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

BRU-LEF-e1854a6f-1
0.545

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1cccc(Cl)c1)c1cccnc1

NIM-NMI-8bb27a2b-14
0.542

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

LON-WEI-d1c9908a-7
0.540

View
C=CC(=O)N(c1cc(C(F)(F)F)on1)C(C(=O)NC1CCCCC1)c1cccnc1

JAN-GHE-d851b096-7
0.529

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

LON-WEI-b8d98729-27
0.515

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

RAL-MED-9a5eb9cb-6
0.500

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

LON-WEI-adc59df6-41
0.500

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

RIT-AID-af4ac3d4-1
0.500

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

RAL-MED-9a5eb9cb-14
0.495

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

BRU-LEF-973da26b-1
0.490

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

DAR-DIA-2b784ede-31
0.490

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

ERI-UCB-fbdd3ea1-33
0.490

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccncc1

ERI-UCB-fbdd3ea1-26
0.490

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

LON-WEI-b8d98729-12
0.486

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

LON-WEI-8f408cad-10
0.481

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
0.477

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

LON-WEI-b8d98729-47
0.476

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

ERI-UCB-fbdd3ea1-24
0.474

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

LON-WEI-adc59df6-13
0.474

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

ERI-UCB-fbdd3ea1-32
0.472

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

ERI-UCB-fbdd3ea1-30
0.467

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

LON-WEI-d1c9908a-5
0.463

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

LON-WEI-b8d98729-21
0.459

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

LON-WEI-adc59df6-46
0.458

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

ERI-UCB-fbdd3ea1-31
0.458

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

RAL-MED-9a5eb9cb-4
0.450

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

LON-WEI-adc59df6-12
0.450

View
C=CC(=O)N(C1CCCC1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-8
0.448

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

LON-WEI-adc59df6-4
0.446

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

LON-WEI-adc59df6-43
0.446

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

DAR-DIA-2b784ede-35
0.446

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

LON-WEI-b8d98729-25
0.443

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1

LON-WEI-babf2c61-13
0.442

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

RAL-MED-9a5eb9cb-9
0.442

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

LON-WEI-b8d98729-22
0.440

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

LON-WEI-b8d98729-35
0.440

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1

LON-WEI-babf2c61-12
0.439

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

LON-WEI-adc59df6-24
0.438

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

LON-WEI-b8d98729-11
0.436

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

LON-WEI-b8d98729-33
0.436

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

LON-WEI-adc59df6-37
0.436

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

LON-WEI-b8d98729-14
0.436

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

LON-WEI-adc59df6-16
0.432

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1

LON-WEI-babf2c61-11
0.431

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

LON-WEI-d1c9908a-3
0.429

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

LON-WEI-adc59df6-5
0.427

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccccn1

ERI-UCB-fbdd3ea1-25
0.427

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

LON-WEI-b8d98729-24
0.426

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

JAN-GHE-d851b096-4
0.426

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

NIM-NMI-8bb27a2b-26
0.425

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

LON-WEI-adc59df6-3
0.424

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

RAL-MED-9a5eb9cb-1
0.422

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

DAR-DIA-2b784ede-32
0.421

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cc[nH]c(=O)c1

ERI-UCB-fbdd3ea1-29
0.419

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

DAR-DIA-2b784ede-33
0.419

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

LON-WEI-d1c9908a-11
0.418

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
0.417

View
CC(C)(C)c1cc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)no1

ALP-POS-95f71980-16
0.417

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1

LON-WEI-babf2c61-14
0.417

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

ERI-UCB-fbdd3ea1-15
0.415

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

LON-WEI-d1c9908a-2
0.414

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

LON-WEI-adc59df6-11
0.414

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

LON-WEI-adc59df6-44
0.413

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

LON-WEI-adc59df6-21
0.412

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

LON-WEI-adc59df6-45
0.409

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

LON-WEI-b8d98729-37
0.409

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

LON-WEI-adc59df6-30
0.408

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

ERI-UCB-fbdd3ea1-16
0.404

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

RAL-MED-9a5eb9cb-10
0.402

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

LON-WEI-8f408cad-8
0.402

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
0.402

View
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)C(=O)CNCc1ccccc1)c1cc(C(C)(C)C)on1

ERI-UCB-fbdd3ea1-34
0.402

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

LON-WEI-adc59df6-38
0.398

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

LON-WEI-adc59df6-9
0.398

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

LON-WEI-adc59df6-33
0.398

View

Discussion:

Contributor: Nimesh Mistry, N.Mistry@leeds.ac.uk - Mon, 11 May 2020 11:44:39 +0000