Molecule Details

DAR-DIA-2b784ede-39 View Submission
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(CC)cccc1CO)c1cnccc1C
Molecular Properties
SMILES:
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(CC)cccc1CO)c1cnccc1C
MW: 485.27
Fraction sp3: 0.3
HBA: 4
HBD: 2
Rotatable Bonds: 8
TPSA: 82.53
cLogP: 5.64
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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

DAR-DIA-2b784ede-38
0.782

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

DAR-DIA-2b784ede-37
0.649

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

LON-WEI-adc59df6-61
0.628

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
0.615

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

DAR-DIA-2b784ede-9
0.598

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
0.584

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

DAR-DIA-2b784ede-10
0.580

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

DAR-DIA-2b784ede-7
0.556

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

LON-WEI-d1c9908a-10
0.556

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

DAR-DIA-2b784ede-16
0.547

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

DAR-DIA-2b784ede-11
0.545

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

DAR-DIA-2b784ede-53
0.535

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

DAR-DIA-2b784ede-15
0.532

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

DAR-DIA-2b784ede-4
0.505

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

DAR-DIA-2b784ede-35
0.505

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

DAR-DIA-2b784ede-47
0.505

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

DAR-DIA-2b784ede-18
0.505

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

DAR-DIA-2b784ede-3
0.500

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

DAR-DIA-2b784ede-14
0.491

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

DAR-DIA-2b784ede-34
0.491

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

LON-WEI-b8d98729-39
0.486

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@H](C(=O)Nc1c(C)cccc1CC)c1cccnc1

ERI-UCB-fbdd3ea1-1
0.486

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cccnc1

ERI-UCB-fbdd3ea1-2
0.486

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

DAR-DIA-2b784ede-2
0.485

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

DAR-DIA-2b784ede-6
0.484

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

LON-WEI-adc59df6-50
0.484

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

LON-WEI-adc59df6-51
0.479

View
C=CC(=O)N(c1ccc(CCl)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-8
0.477

View
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(CC)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-52
0.472

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

LON-WEI-adc59df6-30
0.469

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

LON-WEI-adc59df6-14
0.465

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

DAR-DIA-2b784ede-36
0.464

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

LON-WEI-adc59df6-46
0.462

View
C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-12
0.459

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

LON-WEI-adc59df6-44
0.459

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

LON-WEI-adc59df6-3
0.457

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

LON-WEI-adc59df6-5
0.457

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

LON-WEI-adc59df6-35
0.455

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

LON-WEI-adc59df6-42
0.455

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

DAR-DIA-48c639f7-11
0.455

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
0.455

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1C

LON-WEI-adc59df6-56
0.454

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

LON-WEI-adc59df6-9
0.453

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

LON-WEI-adc59df6-12
0.453

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
0.453

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

LON-WEI-adc59df6-39
0.452

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

DAR-DIA-2b784ede-21
0.451

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

LON-WEI-adc59df6-31
0.450

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

LON-WEI-adc59df6-16
0.449

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

LON-WEI-d1c9908a-9
0.449

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

LON-WEI-8f408cad-8
0.448

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

NIM-NMI-8bb27a2b-22
0.447

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

LON-WEI-adc59df6-8
0.447

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

LON-WEI-adc59df6-41
0.447

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

DAR-DIA-2b784ede-30
0.444

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

LON-WEI-d1c9908a-3
0.444

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-17
0.443

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

LON-WEI-adc59df6-21
0.443

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

LON-WEI-adc59df6-36
0.442

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

LON-WEI-d1c9908a-7
0.442

View
Cc1ccncc1C(C(=O)Nc1ccc(F)cc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ROB-UNI-269bf23d-1
0.440

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

LON-WEI-adc59df6-24
0.440

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

LON-WEI-adc59df6-37
0.439

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

LON-WEI-adc59df6-33
0.439

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

LON-WEI-adc59df6-34
0.439

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

DAR-DIA-2b784ede-22
0.438

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

LON-WEI-adc59df6-28
0.437

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

LON-WEI-adc59df6-29
0.436

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

LON-WEI-adc59df6-18
0.434

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

DAR-DIA-2b784ede-29
0.434

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc2ccccc12

LON-WEI-adc59df6-52
0.433

View
C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-13
0.432

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

DAR-DIA-48c639f7-18
0.431

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

DAR-DIA-48c639f7-12
0.431

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

DAR-DIA-48c639f7-16
0.431

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
0.430

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

LON-WEI-adc59df6-2
0.430

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

DAR-DIA-2b784ede-19
0.429

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

LON-WEI-adc59df6-40
0.429

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

LON-WEI-adc59df6-17
0.427

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

LON-WEI-adc59df6-26
0.427

View
Cc1ccncc1C(C(=O)NCCN1CCOCC1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-780445ae-1
0.426

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

LON-WEI-adc59df6-38
0.424

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

LON-WEI-adc59df6-4
0.423

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

LON-WEI-adc59df6-43
0.423

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

LON-WEI-adc59df6-7
0.422

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

NIM-NMI-8bb27a2b-21
0.422

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

LON-WEI-b8d98729-2
0.422

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

LON-WEI-adc59df6-59
0.422

View
Cc1ccncc1[C@@H](C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

PAU-WEI-df8f33bc-2
0.421

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-02c6a514-44
0.421

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

LON-WEI-adc59df6-20
0.421

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

LON-WEI-adc59df6-1
0.421

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

DAR-DIA-2b784ede-31
0.420

View
Cc1cc(C)cc(CCNC(=O)C(c2cnccc2C)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1

ALF-EVA-46063d6e-7
0.420

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

DAR-DIA-2b784ede-28
0.419

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

LON-WEI-adc59df6-27
0.419

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccn1

LON-WEI-adc59df6-48
0.418

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

LON-WEI-b8d98729-29
0.418

View
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-18
0.418

View

Discussion:

Contributor: Daren Fearon, Diamond Light Source - Mon, 01 Jun 2020 07:34:01 +0000