Molecule Details

WIL-UNI-a125ac6f-2 View Submission
C=CC(=O)N(c1cccc(Br)c1)C(C(=O)NCC)c1cnccc1CO
Molecular Properties
SMILES:
C=CC(=O)N(c1cccc(Br)c1)C(C(=O)NCC)c1cnccc1CO
MW: 417.07
Fraction sp3: 0.21
HBA: 4
HBD: 2
Rotatable Bonds: 7
TPSA: 82.53
cLogP: 2.73
Covalent Warhead: ✔️
Covalent Fragment: ✗
Order Status
Ordered: 2020-08-19
Synthesis Location: wuxi
Shipped: synthesis in progress

Filter9_metal

aryl bromide

Long aliphatic chain

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

LON-WEI-adc59df6-30
0.400

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

DAR-DIA-2b784ede-39
0.396

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

LON-WEI-adc59df6-5
0.381

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

DAR-DIA-2b784ede-4
0.375

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

DAR-DIA-2b784ede-38
0.374

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

DAR-DIA-2b784ede-3
0.374

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

DAR-DIA-2b784ede-6
0.371

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CC)ccc1C)c1cnccc1C

DAR-DIA-2b784ede-37
0.361

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

DAR-DIA-2b784ede-2
0.360

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

DAR-DIA-2b784ede-21
0.359

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

DAR-DIA-2b784ede-10
0.351

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

DAR-DIA-2b784ede-9
0.349

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1C

LON-WEI-adc59df6-61
0.347

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

DAR-DIA-2b784ede-16
0.345

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1O

LON-WEI-adc59df6-50
0.343

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

LON-WEI-adc59df6-2
0.343

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1N

LON-WEI-adc59df6-51
0.340

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

DAR-DIA-2b784ede-19
0.340

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

DAR-DIA-2b784ede-7
0.339

View
C=CC(=O)N(c1cnn(C(C)(C)C)c1)[C@@H](C(=O)NCc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-29
0.339

View
C=CC(=O)N(c1cnn(C(C)(C)C)c1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-30
0.337

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

DAR-DIA-2b784ede-22
0.336

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

NIM-NMI-8bb27a2b-18
0.336

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CC(C)(C)C)ccc1C)c1cnccc1C

DAR-DIA-2b784ede-40
0.336

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

DAR-DIA-2b784ede-53
0.336

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

DAR-DIA-2b784ede-11
0.333

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

JAN-GHE-d851b096-8
0.333

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

NIM-NMI-8bb27a2b-16
0.333

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

LON-WEI-babf2c61-9
0.330

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

DAR-DIA-2b784ede-23
0.330

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

LON-WEI-adc59df6-36
0.327

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

DAR-DIA-2b784ede-31
0.327

View
C=CC(=O)N(c1cnn(C(C)(C)C#N)c1)[C@@H](C(=O)NCc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-27
0.325

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

DAR-DIA-2b784ede-15
0.325

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

LON-WEI-adc59df6-17
0.324

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

LON-WEI-adc59df6-79
0.324

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

NIM-NMI-8bb27a2b-19
0.324

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

NIM-NMI-8bb27a2b-24
0.324

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

LON-WEI-adc59df6-26
0.324

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

JAN-GHE-d851b096-9
0.324

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

DAR-DIA-2b784ede-18
0.322

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CS(=C)(=C)N)ccc1C)c1cnccc1C

DAR-DIA-2b784ede-41
0.322

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

LON-WEI-adc59df6-47
0.321

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

LON-POS-586a7c45-1
0.321

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

PAU-WEI-5b8d5051-1
0.321

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

LON-WEI-adc59df6-100
0.321

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

LON-WEI-adc59df6-103
0.321

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

LON-WEI-adc59df6-28
0.321

View
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1cnccc1C

DAR-DIA-2b784ede-47
0.319

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

LON-WEI-b8d98729-35
0.318

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

LON-WEI-adc59df6-84
0.318

View
C=CC(=O)N(c1cnn(C(C)(C)C#N)c1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-28
0.318

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

DAR-DIA-2b784ede-33
0.317

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

LON-WEI-adc59df6-73
0.317

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

LON-WEI-adc59df6-29
0.317

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

NIM-NMI-8bb27a2b-27
0.316

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

DAR-DIA-2b784ede-35
0.316

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

LON-WEI-d1c9908a-12
0.315

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

LON-WEI-adc59df6-40
0.315

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

DAR-DIA-2b784ede-14
0.314

View
C=C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

DAR-DIA-48c639f7-11
0.314

View
C=CC(=O)N(Cc1cccc(Cl)c1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

MAT-POS-c0143b99-1
0.313

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

LON-WEI-adc59df6-7
0.312

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

DAR-DIA-2b784ede-54
0.312

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

NIM-NMI-8bb27a2b-20
0.312

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
0.312

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

DAR-DIA-2b784ede-1
0.311

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

DAR-DIA-2b784ede-5
0.311

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1C

LON-WEI-adc59df6-55
0.311

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1

LON-WEI-babf2c61-5
0.310

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

LON-WEI-b8d98729-17
0.310

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

RAL-MED-9a5eb9cb-10
0.310

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

LON-WEI-adc59df6-46
0.309

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

LON-WEI-adc59df6-20
0.309

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

DAR-DIA-2b784ede-32
0.308

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

DAR-DIA-2b784ede-34
0.308

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1

LON-WEI-babf2c61-6
0.307

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

NIM-NMI-8bb27a2b-28
0.306

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

LON-WEI-b8d98729-19
0.306

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

LON-WEI-adc59df6-23
0.306

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

LON-WEI-adc59df6-27
0.306

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

LON-WEI-adc59df6-31
0.305

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
0.304

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

LON-WEI-b8d98729-14
0.304

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

LON-WEI-adc59df6-12
0.304

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

LON-WEI-b8d98729-38
0.303

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

LON-WEI-adc59df6-3
0.303

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

LON-WEI-b8d98729-41
0.303

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

LON-WEI-adc59df6-10
0.303

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

JAN-GHE-d851b096-4
0.303

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/C(F)(F)F)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-15
0.303

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1

LON-WEI-babf2c61-1
0.302

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1

LON-WEI-babf2c61-8
0.302

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

LON-WEI-d1c9908a-6
0.302

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

LON-WEI-b8d98729-6
0.301

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
0.301

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

RAL-MED-9a5eb9cb-12
0.301

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

ERI-UCB-fbdd3ea1-4
0.301

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

LON-WEI-adc59df6-70
0.301

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

LON-WEI-b8d98729-13
0.301

View

Discussion:

Contributor: William McCorkindale, University of Cambridge - Fri, 24 Jul 2020 00:42:33 +0000