Molecule Details

LON-WEI-b8d98729-31 View Submission
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)NC(C)(C)C)c1cccnc1
Molecular Properties
SMILES:
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)NC(C)(C)C)c1cccnc1
MW: 394.5
Fraction sp3: 0.24
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 75.19
cLogP: 3.8663
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-2571230026
MolPort: MolPort-047-358-729
Order Status
Shipped: 2020-04-09

Long aliphatic chain

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

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

LON-WEI-b8d98729-9
0.703

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

LON-WEI-b8d98729-25
0.691

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

LON-WEI-b8d98729-44
0.688

View
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-48
0.663

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

LON-WEI-b8d98729-1
0.657

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

LON-WEI-b8d98729-38
0.657

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

LON-WEI-adc59df6-79
0.636

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

LON-WEI-adc59df6-73
0.614

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

JAN-GHE-d851b096-8
0.602

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

LON-WEI-8f408cad-9
0.600

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

LON-WEI-8f408cad-8
0.600

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
0.598

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

LON-WEI-adc59df6-103
0.593

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

LON-WEI-adc59df6-68
0.591

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

LON-WEI-adc59df6-80
0.586

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

LON-WEI-b8d98729-32
0.584

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

RAL-MED-9a5eb9cb-12
0.580

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

ERI-UCB-fbdd3ea1-4
0.580

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

LON-WEI-adc59df6-70
0.580

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

LON-WEI-b8d98729-6
0.580

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

LON-WEI-adc59df6-101
0.571

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

LON-WEI-adc59df6-88
0.571

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

LON-WEI-adc59df6-91
0.571

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

LON-WEI-adc59df6-84
0.570

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

LON-WEI-adc59df6-104
0.568

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

LON-WEI-d1c9908a-1
0.567

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

LON-WEI-adc59df6-74
0.565

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

LON-WEI-b8d98729-10
0.560

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

LON-WEI-adc59df6-82
0.560

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

LON-WEI-adc59df6-87
0.558

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

LON-WEI-adc59df6-100
0.552

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

LON-WEI-adc59df6-102
0.550

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

LON-WEI-adc59df6-95
0.548

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

LON-WEI-adc59df6-78
0.547

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

LON-WEI-adc59df6-65
0.536

View
C=CC(=O)N(c1cnc(C)s1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-81
0.533

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

LON-WEI-adc59df6-85
0.515

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

LON-WEI-adc59df6-83
0.515

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

ERI-UCB-fbdd3ea1-11
0.500

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

LON-WEI-b8d98729-23
0.500

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
0.490

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

ERI-UCB-fbdd3ea1-15
0.490

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

ALP-POS-e980f4ea-24
0.487

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
0.480

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

ERI-UCB-fbdd3ea1-12
0.480

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

ERI-UCB-fbdd3ea1-16
0.475

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

LON-WEI-adc59df6-3
0.473

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

ERI-UCB-fbdd3ea1-30
0.470

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

BRU-THA-92256091-51
0.470

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(C(C)(C)C)cc1)C(C(=O)NCC)c1cccnc1

LON-WEI-adc59df6-30
0.468

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

ALP-POS-ced8ea4d-24
0.466

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

LON-WEI-adc59df6-14
0.464

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

ERI-UCB-fbdd3ea1-31
0.461

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

LON-WEI-adc59df6-44
0.458

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

LON-WEI-adc59df6-21
0.457

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

ERI-UCB-fbdd3ea1-22
0.449

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

ERI-UCB-fbdd3ea1-19
0.448

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

LON-WEI-adc59df6-72
0.448

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

RAL-MED-9a5eb9cb-10
0.447

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

LON-WEI-adc59df6-8
0.446

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

NIR-WEI-f9286bb6-2
0.443

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

LON-WEI-adc59df6-42
0.440

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

ERI-UCB-fbdd3ea1-14
0.439

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

ERI-UCB-fbdd3ea1-18
0.439

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

LON-WEI-adc59df6-96
0.439

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

LON-WEI-d1c9908a-12
0.438

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

LON-WEI-adc59df6-39
0.437

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

RAL-MED-9a5eb9cb-15
0.436

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

LON-WEI-adc59df6-77
0.435

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
0.434

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

LON-WEI-adc59df6-29
0.434

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

LON-WEI-adc59df6-31
0.434

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

LON-WEI-b8d98729-13
0.434

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

LON-WEI-adc59df6-41
0.431

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

ERI-UCB-fbdd3ea1-21
0.430

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

LON-WEI-b8d98729-35
0.429

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

LON-WEI-adc59df6-5
0.429

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

LON-WEI-adc59df6-64
0.427

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

LON-WEI-adc59df6-10
0.427

View
C=CC(=O)N(C1CCCc2cc(O)ccc21)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-90
0.426

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

LON-WEI-adc59df6-17
0.426

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

LON-WEI-adc59df6-26
0.426

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

NIM-NMI-8bb27a2b-24
0.426

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

LON-WEI-b8d98729-14
0.425

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

LON-WEI-adc59df6-33
0.425

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

LON-WEI-adc59df6-37
0.425

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

LON-WEI-adc59df6-93
0.424

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

NIM-NMI-8bb27a2b-17
0.424

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

LON-WEI-adc59df6-54
0.423

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

LON-WEI-adc59df6-71
0.422

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

LON-WEI-adc59df6-28
0.422

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

LON-WEI-adc59df6-62
0.422

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

LON-WEI-adc59df6-63
0.422

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

LON-WEI-adc59df6-75
0.420

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

LON-WEI-adc59df6-97
0.420

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

ALP-POS-c59291d4-6
0.420

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

LON-WEI-adc59df6-99
0.420

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

RIT-AID-a497c99f-1
0.419

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

LON-WEI-adc59df6-1
0.419

View

Discussion:

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