Molecule Details

DAR-DIA-2b784ede-18 View Submission
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C
Molecular Properties
SMILES:
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C
MW: 516.23
Fraction sp3: 0.33
HBA: 4
HBD: 1
Rotatable Bonds: 8
TPSA: 75.19
cLogP: 6.56
Covalent Warhead: ✔️
Covalent Fragment: ✔️

tertiary_halide_sulfate

Filter6_benzyl_halide

Alkyl Halide

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

AAR-POS-d2a4d1df-26

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

AAR-POS-d2a4d1df-21

View
Nc1cncnc1

AAR-POS-d2a4d1df-18

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

MED-COV-4280ac29-15

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View

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

DAR-DIA-2b784ede-16
0.755

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

DAR-DIA-2b784ede-14
0.750

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

DAR-DIA-2b784ede-19
0.717

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

DAR-DIA-2b784ede-11
0.708

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

DAR-DIA-2b784ede-7
0.705

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

DAR-DIA-2b784ede-17
0.673

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

DAR-DIA-2b784ede-9
0.663

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

DAR-DIA-2b784ede-15
0.651

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

DAR-DIA-2b784ede-10
0.627

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

DAR-DIA-2b784ede-8
0.596

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

DAR-DIA-2b784ede-13
0.580

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

DAR-DIA-2b784ede-12
0.560

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

DAR-DIA-2b784ede-38
0.552

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

DAR-DIA-2b784ede-35
0.551

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

DAR-DIA-2b784ede-34
0.550

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

DAR-DIA-2b784ede-36
0.522

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

DAR-DIA-2b784ede-23
0.519

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

DAR-DIA-2b784ede-39
0.505

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

LON-WEI-b8d98729-18
0.505

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

DAR-DIA-2b784ede-21
0.500

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-d1c9908a-8
0.495

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

DAR-DIA-2b784ede-2
0.490

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

LON-WEI-b8d98729-39
0.477

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

ERI-UCB-fbdd3ea1-1
0.477

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

ERI-UCB-fbdd3ea1-2
0.477

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

DAR-DIA-2b784ede-6
0.475

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

LON-WEI-d1c9908a-10
0.473

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

LON-WEI-b8d98729-2
0.468

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

LON-WEI-b8d98729-29
0.464

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

DAR-DIA-2b784ede-47
0.457

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-42
0.456

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

LON-WEI-b8d98729-45
0.456

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

DAR-DIA-2b784ede-20
0.450

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

DAR-DIA-2b784ede-29
0.441

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

LON-WEI-b8d98729-48
0.438

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

DAR-DIA-2b784ede-4
0.423

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

DAR-DIA-2b784ede-22
0.420

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

DAR-DIA-2b784ede-37
0.417

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

DAR-DIA-2b784ede-27
0.411

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

DAR-DIA-2b784ede-3
0.407

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

LON-WEI-b8d98729-46
0.407

View
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-20
0.400

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

DAR-DIA-2b784ede-30
0.398

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

LON-WEI-adc59df6-61
0.396

View
C=CC(=O)N(C1CC2(CCCC2)CN1)[C@@H](C(=O)NCc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-26
0.394

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
0.393

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
0.388

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

ERI-UCB-fbdd3ea1-3
0.388

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

DAR-DIA-2b784ede-5
0.385

View
C=CC(=O)N(c1cc(C(C)(C)C#N)n[nH]1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

DAR-DIA-2b784ede-42
0.384

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

DAR-DIA-2b784ede-24
0.376

View
C=CC(=O)N(C1CC2(CCCC2)CN1)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-44
0.370

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

DAR-DIA-2b784ede-53
0.370

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

DAR-DIA-2b784ede-28
0.365

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

NIM-NMI-8bb27a2b-22
0.365

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

DAR-DIA-2b784ede-1
0.360

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

NIM-NMI-8bb27a2b-21
0.358

View
C=CC(=O)N(c1cc2c(s1)CCCC2)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-46
0.349

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

DAR-DIA-2b784ede-33
0.342

View
C=CC(=O)N(C1CC2(CCCC2)CN1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-25
0.342

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

DAR-DIA-2b784ede-31
0.339

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

LON-WEI-d1c9908a-6
0.336

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

DAR-DIA-2b784ede-45
0.336

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

DAR-DIA-2b784ede-48
0.331

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

LON-WEI-b8d98729-16
0.331

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)nc1

ALF-EVA-46063d6e-1
0.323

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

DAR-DIA-2b784ede-32
0.322

View
C=CC(=O)N(c1cccc(Br)c1)C(C(=O)NCC)c1cnccc1CO

WIL-UNI-a125ac6f-2
0.322

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

ROB-UNI-269bf23d-1
0.320

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

LON-WEI-d1c9908a-2
0.320

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

LON-WEI-adc59df6-50
0.319

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

DAR-DIA-48c639f7-17
0.318

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

DAR-DIA-48c639f7-11
0.315

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
0.315

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

DAR-DIA-2b784ede-54
0.314

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

LON-WEI-b8d98729-17
0.312

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

LON-WEI-d1c9908a-11
0.311

View
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1ccc(N)nc1

DAR-DIA-2b784ede-43
0.308

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

LON-WEI-adc59df6-14
0.308

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

LON-WEI-adc59df6-73
0.308

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ncc(Cl)o2)cc1

DAR-DIA-48c639f7-6
0.307

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

LON-WEI-b8d98729-11
0.306

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

LON-WEI-b8d98729-33
0.306

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

LON-WEI-d1c9908a-5
0.306

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

LON-WEI-b8d98729-38
0.306

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

JAN-GHE-d851b096-4
0.306

View
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-26
0.305

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

MAT-POS-c0143b99-1
0.305

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

NIM-NMI-8bb27a2b-6
0.303

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

ALP-POS-780445ae-1
0.303

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

LON-WEI-adc59df6-35
0.303

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/CN1CCCC1)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-14
0.302

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2cnc(Cl)s2)cc1

DAR-DIA-48c639f7-7
0.301

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

RIT-AID-af4ac3d4-1
0.301

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

RAL-MED-9a5eb9cb-15
0.300

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

LON-WEI-b8d98729-32
0.299

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
0.299

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
0.299

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

DAR-DIA-48c639f7-16
0.299

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

LON-WEI-b8d98729-35
0.298

View

Discussion:

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