Molecule Details

MAR-TRE-6a44bbf2-23 View Submission
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl
Molecular Properties
SMILES:
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl
MW: 291.11
Fraction sp3: 0.33
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 46.92
cLogP: 2.4
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-5357349403
MolPort: MolPort-002-471-293

Cc1nn(C)c(C)c1CNC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21

MAR-TRE-4b834d9a-93
0.391

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O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.333

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O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.324

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.319

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N#Cc1nc(CNC(=O)CCl)c(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-18
0.314

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.306

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.304

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.304

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.299

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Cc1cc(CNC(=O)CCl)cc(C)c1O

MAK-UNK-f983951f-11
0.299

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.292

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.290

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CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.290

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.288

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O=C(CCl)NCCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-44
0.282

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Cc1nn(Cc2ccccc2)c2ncc(NC(=O)c3ccc4c(c3)C(=O)NC4=O)cc12

COM-UCB-1ef4e90e-2
0.282

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O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1

NAU-LAT-e1818702-9
0.279

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CCn1nc(C)c(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c1C

JUL-TUD-06b2044f-28
0.279

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.277

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

MAK-UNK-f983951f-23
0.275

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O=C(CCl)NCc1cn(F)nn1

SAD-SAT-1b030f84-2
0.275

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O=C(CCl)N1CCN(Cc2cn(Cc3ccccc3)nn2)CC1

STE-KUL-2e0d2e88-7
0.274

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Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)cc1

MAR-TRE-f6f5f473-21
0.273

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.273

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.273

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.272

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.272

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.271

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.271

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.270

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N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.268

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.267

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.267

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.267

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CC(=O)SCCNC(=O)CNCCc1ccccc1

MAK-UNK-194150d3-12
0.266

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

JAN-GHE-5a013bed-1
0.266

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Cc1cccc(C)c1OCC(=O)NCCc1ccccc1

ALE-UNK-fca05062-3
0.266

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-4b834d9a-50
0.265

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.265

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.265

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.265

View
O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.264

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.264

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O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.263

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O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34
0.262

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.262

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CC1(c2ccc(CNC(=O)c3cc(C4CC4)nc4c3cnn4Cc3ccccc3)cc2)NC(=O)NC1=O

BEN-BAS-43e7cce2-1
0.261

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.261

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-55
0.260

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O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.260

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O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.260

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O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAR-TRE-6a44bbf2-28
0.260

View
O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAK-UNK-7c9d1431-23
0.260

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

EDJ-MED-49816e9b-5
0.259

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.259

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Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40
0.259

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O=C(NS(=O)(=O)c1cnn(Cc2ccccc2)c1)c1cncnc1

MAR-TRE-8190bb11-21
0.258

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Cc1nc2c(cc1C(=O)OC(C)C)c(=O)[nH]c(=O)n2Cc1ccccc1

MAT-POS-b5746674-131
0.258

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Cc1cc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n2n1

MAR-TRE-3e4e6814-14
0.258

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.257

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.257

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.256

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CC(C)CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccccc2)n1

AAR-UNI-c25c2f1e-23
0.256

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-5
0.256

View
COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.255

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CCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-b93289a4-6
0.253

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.253

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O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1

LON-WEI-1908424e-1
0.253

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.253

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Cc1ccccc1CC(=O)NCc1cccc(Cn2ccnc2)c1

AAR-UNI-c25c2f1e-101
0.250

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.250

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Cc1ncc(NC(=O)Cc2cccc(Cl)c2)n1-c1ccccc1

BEN-DND-1e24cf73-3
0.250

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccccc1

MAR-TRE-f6f5f473-94
0.250

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.250

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Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-12
0.250

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.250

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.250

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.250

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O=C(CCl)N1CCN(C(=O)CC(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

AHN-SAT-de2502ba-1
0.250

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

ERI-UCB-fbdd3ea1-14
0.248

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(Cc2ccccc2)c1

MAR-TRE-799db12b-67
0.248

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-04c86cea-92
0.248

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-04c86cea-2
0.248

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(Cc5ccccc5)nc34)n2)cc1

KOV-VNK-5e1a909f-3
0.247

View
O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCCc1ccccc1

MAR-TRE-f6f5f473-7
0.247

View
O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccccc1

MAR-TRE-74c6519b-27
0.247

View
O=C(NC1C2CC(C1NCc1ccccc1)N(C(=O)CCl)C2)c1ccccc1

MAK-UNK-10799360-2
0.247

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O=C(CCl)NCC(=O)C1CCCN1C(=O)c1ccccc1

GIA-UNK-d2defdc3-7
0.247

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.247

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.247

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

EDJ-MED-49816e9b-2
0.247

View
Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.247

View
O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1

MAR-TRE-fd17a9b8-91
0.247

View
C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.247

View
O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.246

View
O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-6
0.245

View
Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1

MAK-UNK-e4a48a85-4
0.245

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Cc1cccc(CC(=O)NCc2nnn(C)n2)c1

RAF-POL-b61b4b25-9
0.244

View
Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.244

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.244

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Mon, 06 Jul 2020 16:28:07 +0000