Molecule Details

AAR-UNI-c25c2f1e-53 View Submission
CC(=O)Nc1cccc(NC(=O)NCc2ccccc2-n2nccc2C)c1
Molecular Properties
SMILES:
CC(=O)Nc1cccc(NC(=O)NCc2ccccc2-n2nccc2C)c1
MW: 363.17
Fraction sp3: 0.15
HBA: 4
HBD: 3
Rotatable Bonds: 5
TPSA: 88.05
cLogP: 3.46
Covalent Warhead: ✗
Covalent Fragment: ✗

NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1-n1cccn1

AAR-UNI-c25c2f1e-36
0.348

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CC(C)(CNC(=O)NCc1ccccc1-n1cccn1)c1cccc(F)c1

AAR-UNI-c25c2f1e-19
0.337

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1-n1ccnc1

AAR-UNI-c25c2f1e-10
0.330

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CC(C)(CNC(=O)NCc1ccccc1-n1cccn1)c1ccccc1

AAR-UNI-c25c2f1e-80
0.323

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

AAR-UNI-c25c2f1e-18
0.323

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O=C(NCc1ccns1)Nc1cccc(CN2CCCC2=O)c1

BAR-COM-4e090d3a-61
0.307

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CC(C)(CNC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1

AAR-UNI-c25c2f1e-43
0.306

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1

AAR-UNI-c25c2f1e-13
0.301

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CC[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1

AAR-UNI-c25c2f1e-75
0.298

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CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-31
0.297

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O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1-n1cccn1

AAR-UNI-c25c2f1e-72
0.295

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C[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)CN1CCCC1=O

AAR-UNI-c25c2f1e-93
0.293

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CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-40
0.289

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.287

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C[C@@H](CNC(=O)NCc1ccccc1-n1ccnc1)c1ccc(F)cc1

AAR-UNI-c25c2f1e-84
0.287

View
CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-6
0.284

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3
0.283

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O=C(NCc1ccncc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-97
0.283

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NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1=O

AAR-UNI-c25c2f1e-15
0.283

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Cc1cccc(NC(=O)NCCC(=O)NCc2cccc3c2OCO3)c1

AAR-UNI-c25c2f1e-22
0.279

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Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.276

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O=C(NCc1nnc2c(=O)[nH]ccn12)Nc1cccc(F)c1

WIL-UNI-1faa9b10-12
0.275

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O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.273

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

AAR-UNI-c25c2f1e-82
0.272

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Cc1ccc(Oc2cccc(NC(=O)NCc3cnnn3C)c2)c(C)c1

BAR-COM-4e090d3a-48
0.271

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O=C(NCc1cccnn1)Nc1cccc(N2CCC2=O)c1

BAR-COM-4e090d3a-60
0.270

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CC(=O)Nc1cccc(N2CCCC2C)c1

MAK-UNK-7a704a63-12
0.267

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CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-30
0.264

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O=C(NCc1cscc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-3
0.264

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Cc1nc(-c2cccc(CNC(=O)Nc3cccc(CN4CCCC4=O)c3)c2)n[nH]1

ERI-BAS-bd3ef700-1
0.263

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CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12

ASH-UNK-40b46b30-7
0.262

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CC(=O)Nc1cccc(N2CCC(C)C2=O)c1

MAK-UNK-c8c8f7e2-42
0.261

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CC(=O)Nc1cccc(CNC(=O)C(=O)Nc2cccc(F)c2)c1

WIL-UNI-1faa9b10-23
0.261

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CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-1
0.260

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Cc1ccc([C@H](C)NC(=O)NCc2ccccc2Cn2cccn2)cc1

AAR-UNI-c25c2f1e-17
0.260

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CCCC(C#N)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-32
0.260

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Cc1ccnn1-c1cc(Cl)cc(Cl)c1OCC(=O)Nc1cncc2cnccc12

JUL-TUD-06b2044f-84
0.259

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O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-46
0.258

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

RAL-MED-2de63afb-12
0.258

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.258

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.253

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.253

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CC(=O)Nc1ccc(CCNC(=O)NCc2nc(C)c(C)s2)cc1

AAR-UNI-c25c2f1e-90
0.253

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CC(=O)Nc1cnccc1-c1cncc(NC(=O)Nc2ccccc2)c1

MAK-UNK-129dcd6f-7
0.253

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CC(=O)Nc1cnccc1-c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-2
0.253

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COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1

CHA-MCP-85291e1d-3
0.253

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NC(=O)c1cccc(NC(=O)NCc2noc3ccc(F)cc23)c1

WIL-UNI-1faa9b10-47
0.252

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O=C(NCc1cccnn1)Nc1cccc(OCCN2CCOCC2)c1

BAR-COM-4e090d3a-54
0.250

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O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl

AAR-UNI-c25c2f1e-16
0.250

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CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-c8c8f7e2-13
0.250

View
CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-7a704a63-3
0.250

View
CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.250

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CC(=O)Nc1cnccc1-c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-1
0.248

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O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.247

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O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.247

View
CC(=O)Nc1cccc(N2C(=O)CCC2C)c1

MAK-UNK-c8c8f7e2-44
0.247

View
CCN1C(=O)CC(C)(C)c2cc(NC(=O)NCCc3ccccc3)ccc21

AAR-UNI-c25c2f1e-62
0.245

View
O=C(NCc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAK-UNK-009ebe36-7
0.245

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-11
0.245

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Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-8
0.245

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O=C(Nc1cccnc1)Nc1cccc(C2C=CC(=O)O2)c1

WIL-UNI-5578df48-20
0.245

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

AAR-UNI-c25c2f1e-65
0.245

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O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1

AAR-UNI-c25c2f1e-78
0.245

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O=C(NCc1cccnn1)Nc1cccc(-c2ncc3n2CCCC3)c1

BAR-COM-4e090d3a-23
0.243

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

AAR-UNI-c25c2f1e-56
0.242

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

AAR-UNI-c25c2f1e-35
0.242

View
Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.241

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.241

View
CC(=O)Nc1cccc(N2C=CCC2=O)c1

MAK-UNK-7a704a63-1
0.241

View
CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.241

View
CC(C)(C)OC(=O)Nc1ccc(-c2c(F)cccc2CCNS(=O)(=O)c2ccccc2)[nH]c1=O

HUB-UNK-9845d277-15
0.241

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CC(=O)Nc1cccc(C2CCCC2=O)c1

MAK-UNK-c8c8f7e2-19
0.241

View
Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.241

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CC(=O)NCCc1c[nH]c2c(NCC(=O)Nc3cccnc3)cc(F)cc12

TAM-UNI-c140e31a-3
0.241

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CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-33
0.241

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Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-9
0.241

View
O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.240

View
Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-9
0.240

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.239

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.239

View
CCC1CCN(c2cccc(NC(C)=O)c2)C1

MAK-UNK-c8c8f7e2-22
0.239

View
CC(=O)Nc1cccc(N2CCC(CO)C2)c1

MAK-UNK-c8c8f7e2-24
0.239

View
O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.239

View
CC(=O)Nc1cccc(N2CCCC2=S)c1

MAK-UNK-c8c8f7e2-30
0.239

View
CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.239

View
CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.239

View
Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.239

View
CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9
0.238

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CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccnc2Cl)c1

MAR-TRE-3e4e6814-63
0.238

View
Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.238

View
Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.237

View
CC(=O)Nc1cccc(N2CCCC2CO)c1

MAK-UNK-c8c8f7e2-25
0.237

View
CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.237

View
Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18
0.236

View
CC(=O)Nc1cccc(N2CC(C)CC2=O)c1

MAK-UNK-c8c8f7e2-43
0.236

View
CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.236

View
CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-2
0.236

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

MAR-TRE-9d18ae8c-43
0.235

View
O=C(CNC(=O)Nc1ccccc1)NCc1ccc(Cn2cccn2)cc1

AAR-UNI-c25c2f1e-64
0.235

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.235

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Discussion:

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