Molecule Details

AAR-UNI-c25c2f1e-74 View Submission
CC(C)CC(=O)NCc1cccc(C(=O)Nc2cccc(C#N)c2)c1
Molecular Properties
SMILES:
CC(C)CC(=O)NCc1cccc(C(=O)Nc2cccc(C#N)c2)c1
MW: 335.16
Fraction sp3: 0.25
HBA: 3
HBD: 2
Rotatable Bonds: 6
TPSA: 81.99
cLogP: 3.47
Covalent Warhead: ✗
Covalent Fragment: ✗

N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.389

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.386

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N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1

DAR-DIA-23aa0b97-18
0.376

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N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-3
0.368

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CC(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-54
0.367

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1

TRY-UNI-9f475305-10
0.367

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Cc1cccc(NC(=O)C(C#N)C(=O)CC(C)C)c1

JOH-UNI-c7afdb96-13
0.361

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N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-1
0.355

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CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1

AAR-UNI-c25c2f1e-8
0.351

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.349

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.349

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.349

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.349

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COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.349

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CCNC(=O)NC(C(=O)Nc1cccc(C#N)c1)c1cnccc1C

MIC-UNK-2744a8e2-2
0.344

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O=C(CNc1cccc(NC(=O)c2ccccc2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-9
0.341

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N#Cc1cccc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-6
0.340

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-13
0.340

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-1e397c67-1
0.340

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O=C(NCc1cccc(NC(=O)c2cccc(F)c2)c1)c1cncnc1

MAR-TRE-9d18ae8c-10
0.333

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Cc1ccncc1C(NC(=O)CCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-14
0.330

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-2
0.330

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-82
0.330

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Cc1ccncc1C(NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-4
0.326

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N#Cc1cccc(NC(=O)Nc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-11
0.326

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.326

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Cc1ccncc1C(NC(=O)CCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-12
0.324

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CC(=O)Nc1ccc(CCNC(=O)NCc2cccc(C#N)c2)cc1

AAR-UNI-c25c2f1e-56
0.323

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N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.322

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N#Cc1cccc(NC(=O)C(=O)c2cncc3ccccc23)c1

MAK-UNK-6ca90168-25
0.319

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Cc1ccncc1C(NC(=O)CCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-11
0.317

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)NCc1cccc(C#N)c1

MIC-UNK-2744a8e2-1
0.317

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Cc1ccncc1C(NC(=O)NCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-8
0.317

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N#Cc1cccc(CNc2ccc(O)cc2)c1

MIH-UNI-6b9ca91a-5
0.317

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COc1cccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)c1

MAR-TRE-fd17a9b8-63
0.315

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Cc1c(N)cncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-23
0.315

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Cc1ccncc1C(NC(=O)NCCCN(C)C)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-6
0.314

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N#Cc1cccc(NCC(=O)NCc2ccc(-n3cncn3)cc2)c1

AAR-UNI-c25c2f1e-102
0.313

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Cc1ccncc1C(NC(=O)CCCCN(C)C)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-10
0.311

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.309

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Cc1ccncc1C(NC(=O)NCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-7
0.308

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Cc1ccncc1C(NC(=O)NCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-9
0.308

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CNC(=O)CNC(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-39
0.308

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O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1cncnc1

MAR-TRE-4f781e27-2
0.305

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Cc1ccncc1C(NS(=O)(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-5
0.305

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CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.304

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

TRY-UNI-714a760b-20
0.304

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N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.303

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CN(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-27
0.301

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CC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-16
0.301

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Cc1ccncc1C(NC(=O)NC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-3
0.301

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Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-11
0.299

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O=C(Nc1cccnc1)c1cccc(CN2C(=O)CNC2=O)c1

MAR-TRE-3e4e6814-45
0.299

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N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1

DAR-DIA-03336633-4
0.297

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CN(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-24
0.295

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O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1

MAR-TRE-799db12b-2
0.295

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CCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-37
0.293

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N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.293

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CCC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-30
0.292

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O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-7
0.289

View
Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.287

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.287

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.286

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Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)c1

MAR-TRE-9d18ae8c-43
0.286

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccco2)c1

AAR-UNI-c25c2f1e-35
0.283

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COCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-33
0.281

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CC[C@H](C)C(=O)Nc1cccc(NC(=O)NCc2cccc(NC(N)=O)c2)c1

AAR-UNI-c25c2f1e-18
0.281

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O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1cncnc1

MAR-TRE-799db12b-3
0.281

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COCCS(=O)(=O)Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-4
0.281

View
Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.281

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N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-12
0.278

View
N#Cc1cccc(CC(=O)Nc2cnccc2[N+](=O)[O-])c1

SAD-SAT-24589cd1-1
0.278

View
O=C(NCc1cccc(C(=O)NCc2ccco2)c1)c1cncnc1

MAR-TRE-66ac689e-33
0.278

View
CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.278

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CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.278

View
C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.277

View
N#Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1

GAB-FAC-0d239413-1
0.277

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.275

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C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-71
0.274

View
N#Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-10dfa458-24
0.273

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CCc1nc(SCc2cccc(C(=O)OC)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-10
0.272

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CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1

RAL-MED-2de63afb-12
0.272

View
N#Cc1cccc(CC(=O)Nc2cnccc2CN)c1

SAD-SAT-24589cd1-8
0.271

View
Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-19
0.271

View
O=C(CCl)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-3
0.270

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

MAR-TRE-a3327163-36
0.270

View
N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.269

View
N#CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-25
0.269

View
Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.268

View
Cc1cccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)c1

MAR-TRE-f6f5f473-41
0.267

View
O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.267

View
O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1

MAR-TRE-fd17a9b8-37
0.266

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

MAK-UNK-f983951f-23
0.266

View
COCC[S+]([O-])Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-47
0.265

View
N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

BEN-DND-61647d40-5
0.265

View
CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.265

View
O=C(Nc1cccc(Cc2nn[nH]n2)c1)c1cncnc1

MAR-TRE-92684b97-55
0.263

View
N#Cc1cccc(NC(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c1

NIM-UNI-310206f0-35
0.263

View
N#Cc1cccc(NC(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)c1

NIM-UNI-310206f0-21
0.263

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Cc1ccncc1NC(=O)CN(C)c1cccc(C#N)c1

GAB-REV-70cc3ca5-19
0.263

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Discussion:

Contributor: Aaron Frank, University of Michigan - Thu, 19 Aug 2021 16:50:34 +0000