Molecule Details

DAR-DIA-bd041b9b-17 View Submission
Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1cccnc1
Molecular Properties
SMILES:
Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1cccnc1
MW: 415.09
Fraction sp3: 0.19
HBA: 4
HBD: 0
Rotatable Bonds: 6
TPSA: 55.2
cLogP: 4.27
Covalent Warhead: ✗
Covalent Fragment: ✗

Singel acyclic N-N bonds

Filter64_halo_ketone_sulfone

Ketone

C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-7

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N#Cc1ncccn1

AAR-POS-f650c5f2-3

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Cc1cc(C(=O)CCl)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

TAT-ENA-80bfd3e5-37

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-16
0.611

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-5
0.589

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CN(C(=O)c1cccnc1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-20
0.474

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-19
0.402

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29
0.392

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-2
0.376

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Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-13
0.347

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Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-14
0.342

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CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.330

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Cc1ccncc1-n1cc(Cc2cccc(Cl)c2)nn1

ALP-POS-95b75b4d-11
0.327

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.326

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Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.313

View
Cc1c(C#N)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-32
0.313

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Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.305

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Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.305

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O=C(CCl)Nc1nc(=O)n(Cc2cccc(Cl)c2)cc1-c1cccnc1

MED-COV-4280ac29-3
0.302

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Cc1ccncc1N(CC1(O)CC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-1
0.301

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CC[C@@H](O)CN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-3
0.301

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1N(C)C(=O)c1cccnc1

DAR-DIA-bd041b9b-22
0.301

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Cc1ccncc1N(CC=O)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-1
0.300

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(CCc1cccc(Cl)c1)C(=O)c1ccco1

MIC-UNK-8686cf1d-9
0.299

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CN(C(=O)c1n[nH]c(=O)c2ccccc12)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-4
0.299

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.299

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Cc1ccncc1N(C[C@@H](O)CN)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-15
0.298

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CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-11
0.297

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Cc1ccncc1N(N=C=S)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-16
0.297

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O=C(NCCc1cccc(Cl)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccnc1

RYA-UNI-f4a878f6-1
0.295

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CN(C(=O)c1ccc(=O)[nH]n1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-21
0.295

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[O-][S+](Cc1cccnc1)Cc1cccc(Cl)c1

MIC-UNK-5ce21166-1
0.292

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C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.290

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.289

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.289

View
O=C(NCCc1cccc(Cl)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(Cl)cc1

RYA-UNI-c3f66fb2-1
0.287

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COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-2
0.284

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COC(=O)C1C(=O)C[C@@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-1
0.284

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Cc1ccncc1N(CC(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-4
0.284

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C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-56cf811e-2
0.284

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CNCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-12
0.284

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.284

View
Cc1ccncc1N(C[C@H](N)C(C)(C)O)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-6
0.283

View
Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-9
0.283

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O=c1[nH]c(Cc2cccc(Cl)c2)nc2cnccc12

JOH-UNI-61f30276-1
0.283

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Cc1cc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n2n1

MAR-TRE-4b834d9a-22
0.281

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Cc1ccncc1CC(=O)N(Cc1cccc(Cl)c1)c1ccc(N(C)C)cc1

ALP-POS-75715966-4
0.280

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Cc1nnn(NC(=O)Cc2cccc(Cl)c2)c1C

JAN-GHE-5a013bed-1
0.280

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

HYO-UNK-49a60884-1
0.278

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

AAR-POS-d2a4d1df-35
0.278

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Cc1ccncc1N(C(=O)/C=C/C#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-56cf811e-4
0.278

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Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.278

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

JOH-UNI-0e1753c1-3
0.278

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Cc1ccncc1N(CC[C@@H](N)CO)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-10
0.278

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

MED-COV-4280ac29-15
0.278

View
Cc1ccncc1N(C[C@]1(O)CCOC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-11
0.277

View
Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.277

View
CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.277

View
NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-1
0.276

View
Cc1ccncc1N(C(=O)/C=C/CN(C)C)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-13
0.275

View
O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.275

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccncc12

EDJ-MED-c8e7a002-16
0.275

View
Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-18
0.274

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.274

View
Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.274

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

DAR-DIA-076fb6ea-7
0.274

View
C=C(Cc1ccon1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-146a67b6-1
0.274

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Cc1ccncc1N(C#CC#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-6
0.274

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-6
0.274

View
Cc1ccncc1N(CCn1cccn1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-14
0.273

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

NIM-NMI-8bb27a2b-14
0.273

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.273

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

DAR-DIA-076fb6ea-2
0.272

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C(F)(F)F

JOH-UNI-a38a7bdd-3
0.272

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

JOH-UNI-23d9e1b1-1
0.272

View
Cc1ccncc1N(CC1CC1F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-9
0.271

View
Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-13
0.270

View
O=C(CCl)N1Cc2ccccc2C(c2cccc(Cl)c2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-4
0.270

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Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.269

View
O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.269

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)n1cnc(O)c1

BAR-COM-ebf5acce-2
0.269

View
CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.269

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(Cl)c1

ALP-POS-1245c3fa-2
0.268

View
Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-18
0.268

View
Cc1ccncc1N(CNc1ccon1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-12
0.268

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-43
0.268

View
Cc1ccncc1N(CNc1ncco1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-7
0.268

View
CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-11
0.268

View
CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.267

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1cccc(N)n1

BAR-COM-ebf5acce-4
0.266

View
O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1

MAR-TRE-04c86cea-65
0.266

View
CN(C)C(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-3
0.266

View
CC(=O)N1CCN(CC(=O)N(C(=O)Cc2cccc(Cl)c2)c2cnccc2C)CC1

VLA-UCB-05e51b3f-3
0.265

View
Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-28
0.265

View
NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-abfda500-5
0.265

View
CC1CCNC(=O)C1NC(=O)Cc1cccc(Cl)c1

MAT-POS-0bc33984-1
0.265

View
Cc1ccncc1NS(=O)(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-17
0.265

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.265

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ANN-UNI-98d2bf15-3
0.265

View
CC(C)(C)c1ccc(N(C(=O)c2cccnc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

LON-WEI-2e27a2e5-2
0.265

View
C=CC(=O)NN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

JAN-GHE-d851b096-1
0.264

View
O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)CC2

SAD-SAT-7d5528d9-49
0.264

View
O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.264

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Wed, 11 Nov 2020 17:29:00 +0000