Molecule Details

LON-WEI-adc59df6-20 View Submission
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1
Molecular Properties
SMILES:
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1
MW: 461.993
Fraction sp3: 0.22
HBA: 3
HBD: 1
Rotatable Bonds: 7
TPSA: 62.3
cLogP: 5.60920000000001
Covalent Warhead: ✔️
Covalent Fragment: ✗

Long aliphatic chain

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

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

NIM-NMI-8bb27a2b-28
0.840

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

LON-WEI-adc59df6-23
0.817

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

LON-WEI-adc59df6-36
0.802

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

LON-WEI-adc59df6-40
0.802

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

LON-WEI-adc59df6-28
0.778

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

LON-WEI-adc59df6-30
0.713

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

LON-WEI-adc59df6-29
0.699

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

NIM-NMI-8bb27a2b-20
0.670

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

LON-WEI-adc59df6-26
0.663

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

LON-WEI-adc59df6-17
0.663

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

LON-WEI-adc59df6-3
0.662

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

LON-WEI-adc59df6-21
0.659

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

LON-WEI-adc59df6-27
0.648

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

LON-WEI-8f408cad-8
0.646

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

NIM-NMI-8bb27a2b-13
0.645

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

LON-WEI-adc59df6-10
0.640

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCc1cccc(Cl)c1)c1cccnc1

NIM-NMI-8bb27a2b-27
0.638

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

LON-WEI-adc59df6-42
0.625

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

LON-WEI-adc59df6-31
0.621

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

LON-WEI-adc59df6-2
0.620

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1

PAU-WEI-5b8d5051-1
0.617

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cccnc1

LON-POS-586a7c45-1
0.617

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

LON-WEI-adc59df6-47
0.617

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

LON-WEI-adc59df6-44
0.616

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN1CCCC1)c1cccnc1

LON-WEI-adc59df6-22
0.613

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

LON-WEI-adc59df6-33
0.613

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN1CCOCC1)c1cccnc1

LON-WEI-adc59df6-25
0.611

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

LON-WEI-adc59df6-7
0.606

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

LON-WEI-adc59df6-14
0.602

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC1CCOC1)c1cccnc1

LON-WEI-adc59df6-19
0.600

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC1CCCO1)c1cccnc1

LON-WEI-adc59df6-32
0.600

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

LON-WEI-b8d98729-33
0.596

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

LON-WEI-adc59df6-35
0.589

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

NIM-NMI-8bb27a2b-24
0.589

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1

ALP-POS-02c6a514-57
0.581

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

LON-WEI-adc59df6-37
0.579

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

LON-WEI-adc59df6-9
0.579

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

LON-WEI-adc59df6-41
0.576

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

LON-WEI-adc59df6-8
0.576

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

LON-WEI-adc59df6-46
0.574

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

NIM-NMI-8bb27a2b-19
0.571

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

LON-WEI-d1c9908a-7
0.570

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

LON-WEI-adc59df6-5
0.568

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

NIM-NMI-8bb27a2b-16
0.565

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

LON-WEI-adc59df6-39
0.564

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

NIM-NMI-8bb27a2b-23
0.564

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

LON-WEI-adc59df6-12
0.562

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
0.562

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

LON-WEI-d1c9908a-10
0.562

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC(C(=O)OC)C1)c1cccnc1

LON-WEI-adc59df6-1
0.558

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

LON-WEI-adc59df6-18
0.558

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

LON-WEI-d1c9908a-9
0.557

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

RAL-MED-9a5eb9cb-10
0.552

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2ccncc2)c2cccnc2)cc1

ALP-POS-88a7a97e-8
0.551

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

ERI-UCB-fbdd3ea1-4
0.551

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

RAL-MED-9a5eb9cb-12
0.551

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

NIM-NMI-8bb27a2b-18
0.547

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

LON-WEI-adc59df6-34
0.546

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

LON-WEI-adc59df6-24
0.545

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

LON-WEI-adc59df6-91
0.543

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

LON-WEI-adc59df6-16
0.541

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

LON-WEI-adc59df6-45
0.540

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

LON-WEI-d1c9908a-3
0.535

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

LON-WEI-adc59df6-82
0.533

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2cccnc2)c2cccnc2)cc1

ALP-POS-88a7a97e-4
0.531

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

LON-WEI-babf2c61-9
0.530

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)N[C@H]1CC[C@@H](C(=O)OC)C1)c1cccnc1

LON-WEI-adc59df6-6
0.530

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

LON-WEI-adc59df6-43
0.525

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

LON-WEI-adc59df6-4
0.525

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

LON-WEI-adc59df6-13
0.524

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

LON-WEI-b8d98729-24
0.521

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

LON-WEI-adc59df6-38
0.519

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

LON-WEI-d1c9908a-12
0.515

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

LON-WEI-adc59df6-11
0.515

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

RAL-MED-9a5eb9cb-9
0.511

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

BRU-LEF-8bac3ce8-1
0.510

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

NIM-NMI-8bb27a2b-10
0.510

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

LON-WEI-adc59df6-80
0.505

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

NIM-NMI-8bb27a2b-17
0.505

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

LON-WEI-adc59df6-78
0.505

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

LON-WEI-d1c9908a-2
0.505

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

LON-WEI-b8d98729-22
0.505

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

LON-WEI-b8d98729-35
0.505

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

LON-WEI-b8d98729-6
0.500

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
0.500

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

NIM-NMI-8bb27a2b-14
0.495

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

NIM-NMI-8bb27a2b-21
0.495

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

RIT-AID-af4ac3d4-1
0.495

View
CN(C)CCNC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-02c6a514-54
0.495

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

NIM-NMI-8bb27a2b-22
0.495

View
CN(C)C(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-02c6a514-53
0.495

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

JAN-GHE-d851b096-4
0.490

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

LON-WEI-b8d98729-41
0.490

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

LON-WEI-d1c9908a-1
0.489

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Cl)c1

LON-WEI-adc59df6-53
0.489

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

LON-WEI-b8d98729-36
0.486

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

RAL-MED-9a5eb9cb-15
0.485

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

LON-WEI-b8d98729-10
0.484

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

LON-WEI-b8d98729-27
0.480

View
CCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-14
0.479

View

Discussion:

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