Molecule Details

MAR-TRE-c8530538-72 View Submission
Cc1ccc(C(C)NC(=O)c2cnc(C)[nH]c2=O)cn1
Molecular Properties
SMILES:
Cc1ccc(C(C)NC(=O)c2cnc(C)[nH]c2=O)cn1
MW: 272.13
Fraction sp3: 0.29
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 87.74
cLogP: 1.27
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2020929802
MolPort: MolPort-035-855-717

CCC(NC(=O)c1cnc(C)[nH]c1=O)c1ccncc1

MAR-TRE-c8530538-75
0.471

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Cc1ncc(C(=O)NCCNc2ccncc2C)c(=O)[nH]1

MAR-TRE-c8530538-43
0.354

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CCC(NC(=O)c1cnc(C2CC2)[nH]c1=O)c1ccc(C)cn1

MAR-TRE-c8530538-49
0.291

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Cc1ncc(C(=O)NC2COCC2Cc2ccnc3ccccc23)c(=O)[nH]1

MAR-TRE-c8530538-13
0.286

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CCN1Cc2nc(OC)c(CNC(=O)c3cnc(C)[nH]c3=O)cc2C1=O

MAR-TRE-c8530538-27
0.281

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CC(NC(=O)c1cncnc1)c1ccc2[nH]c(=O)[nH]c2c1

MAR-TRE-799db12b-100
0.280

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CC(NC(=O)c1cncnc1)c1ccc(S(=O)(=O)N(C)C)cc1

MAR-TRE-66ac689e-3
0.263

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CC(NC(=O)c1cncnc1)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-8190bb11-5
0.260

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CC(NC(=O)c1cncnc1)c1ccc2c(c1)NC(=O)CO2

MAR-TRE-a9136c7b-19
0.256

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COc1ccc(C(C)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-32
0.253

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.253

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CC(NC(=O)c1cncnc1)c1ccc2[nH]c(=O)oc2c1

MAR-TRE-799db12b-82
0.253

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CC(NC(=O)c1nccc2cccnc12)c1ccc2[nH]c(=O)oc2c1

WIL-UNI-d4749f31-29
0.250

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C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.247

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Cc1ccn2ncc(C(=O)NC(C)c3nnc4c(=O)[nH]ccn34)c2n1

WIL-UNI-2a57d06c-15
0.242

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CC(NC(=O)c1cncnc1)c1ccc2c(c1)CC(=O)N2

MAR-TRE-4f781e27-59
0.241

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

MAR-TRE-66ac689e-72
0.241

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.237

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CC(=O)Nc1ccc(-n2cnc(C(=O)N[C@H](C)c3ccc(F)cc3)c2)nc1

MAR-TRE-4b834d9a-38
0.237

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CC(=O)Nc1ccc(-n2cnc(C(=O)N[C@H](C)c3ccc(C)cc3)c2)nc1

MAR-TRE-74c6519b-14
0.237

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CC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-36
0.236

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CC(NC(=O)c1cncnc1)c1ccc(N2CCCNC2=O)cc1

MAR-TRE-799db12b-99
0.233

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Cc1nc(C)c(CC(=O)NC(C)Cc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-66
0.233

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CC(O)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-38
0.233

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-56
0.230

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CC(NC(=O)CCl)c1ccc(O)c(Cl)c1

DAV-CRI-3edb475e-1
0.230

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Cc1cnc2cc(C(=O)N[C@@H](C)C(N)=O)ccn12

RAF-POL-b61b4b25-6
0.229

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.229

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Cc1cc(=O)[nH]c(CCNC(=O)c2cccnc2O)n1

MAR-TRE-c8530538-45
0.227

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Cc1cccn2c(CNC(=O)c3cnc(C4CC4)[nH]c3=O)cnc12

MAR-TRE-c8530538-41
0.227

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CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1

MAR-TRE-799db12b-49
0.226

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CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-79
0.225

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CCC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-47
0.224

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Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.222

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

EDG-MED-0da5ad92-13
0.222

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)c(F)c1

MAR-TRE-a9136c7b-35
0.222

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CC(NC(=O)c1cnc2sccn2c1=O)c1nc2ccccc2n1C

WIL-UNI-d4749f31-31
0.222

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COc1ccc(C(C)NC(=O)c2cncnc2)cc1Cn1cccn1

MAR-TRE-a9136c7b-13
0.221

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-85
0.221

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CC(NC(=O)c1cncnc1)c1cccc(NS(C)(=O)=O)c1

MAR-TRE-799db12b-73
0.221

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CC(NC(=O)c1cncnc1)c1cccc(S(=O)(=O)N(C)C)c1

MAR-TRE-66ac689e-22
0.221

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CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-27
0.221

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COC(=O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-95
0.220

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Cc1ccc(Br)nc1C(=O)NC(C)c1nnc2c(=O)[nH]ccn12

WIL-UNI-d4749f31-12
0.219

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O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.217

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-89
0.216

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Cc1nc(C)c(CC(=O)NC(C)c2cnn(-c3ccccn3)c2C)c(=O)[nH]1

MAR-TRE-c8530538-96
0.216

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C=C1CC1C(=O)NC(C)c1ccc(S(=O)(=O)NC)cc1

VIJ-CYC-1a381570-5
0.215

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CC(NC(=O)c1cncnc1)c1cccc(N2CCNC2=O)c1

MAR-TRE-799db12b-36
0.215

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CC(NC(=O)c1cncnc1)c1coc2ccccc12

MAR-TRE-8190bb11-98
0.214

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C[C@H](NC(=O)C=N)c1cc(F)cc(-c2ccc(C=N)cc2)c1

JON-UIO-d28d79fe-8
0.214

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CC(NC(=O)c1cncnc1)c1cccc(-n2cccn2)c1

MAR-TRE-66ac689e-45
0.213

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CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.213

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Cc1nc(C)c(CC(=O)NC(c2ccncc2)c2ccccc2C)c(=O)[nH]1

MAR-TRE-c8530538-31
0.213

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CC(C)C(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccnc1

MAR-TRE-c8530538-76
0.213

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CC(NC(=O)c1cncnc1)c1cccc(N2CCOC2=O)c1

MAR-TRE-799db12b-45
0.213

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CCCCc1nc(-c2nccn2C(C)c2ccc(C)nc2)c[nH]1

MAT-POS-ea426761-74
0.213

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Cc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-85
0.212

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CC(C)c1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-59
0.212

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-4f781e27-70
0.212

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1cnc(Cl)cc12

MAK-UNK-0d6072ac-7
0.212

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C[C@@H](NC(=O)N[C@H]1CC12CC2)c1ccnc(O)c1

RAF-POL-b61b4b25-2
0.212

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COc1ccc(C(NC(=O)c2cncnc2)c2nccn2C)cc1

MAR-TRE-799db12b-28
0.211

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CCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-20
0.211

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CC(NC(=O)c1ccccc1OC1CCCCC1)c1cnccn1

BAR-COM-4e090d3a-26
0.211

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CNC(=O)c1ccc2nc(C(C)NC(=O)c3cncnc3)[nH]c(=O)c2c1

MAR-TRE-a9136c7b-8
0.211

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-7
0.211

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

MAT-POS-b5746674-131
0.211

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CC(Nc1cnc(CCl)[nH]1)C(O)c1ccc(O)cc1

MAR-TRE-87acfbcc-72
0.210

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Cc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-56
0.210

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Cc1ncccc1NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-6
0.209

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CC(=O)C(C)c1cccnc1

MAK-UNK-2c1752f0-2
0.209

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CCOC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Br)c1

MAR-TRE-799db12b-78
0.209

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N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.208

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(N)=O

MAR-TRE-87acfbcc-11
0.208

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C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1

MAR-TRE-6a44bbf2-81
0.208

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O=C(NC(CCO)c1ccc(Cl)cc1)c1cncnc1

MAR-TRE-66ac689e-49
0.207

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CCOC(=O)C(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-84
0.207

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CCn1c(=O)[nH]c(=O)c2cc(C(=O)OC(C)C)c(C)nc21

MAT-POS-b5746674-129
0.207

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CC(NC(=O)c1cncnc1)c1cccc(NC(=O)c2ccccc2)c1

MAR-TRE-9d18ae8c-9
0.207

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CNc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-53
0.207

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

BAR-COM-21d20d65-5
0.207

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C[C@@H](NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21)c1ccccc1

MAR-TRE-3e4e6814-1
0.207

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.206

View
Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-40
0.206

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COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.205

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Cc1cc(C(NC(=O)c2cncnc2)C(=O)O)ccc1Cl

MAR-TRE-92684b97-80
0.205

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CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-87
0.205

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(C(C)(C)C)cc1

MAR-TRE-9d18ae8c-85
0.205

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.205

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Cl)c1

MAR-TRE-a9136c7b-70
0.205

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CC(NC(=O)c1cncnc1)c1cnc2n1CCCC2

MAR-TRE-66ac689e-66
0.205

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Cc1ccc(C(NC(=O)c2cncnc2)c2ccccn2)cc1

MAR-TRE-9d18ae8c-41
0.205

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CC(NC(=O)C=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-1
0.205

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Cc1ccnc(NCCNC(=O)Cc2c(C)nc(C)[nH]c2=O)c1

MAR-TRE-c8530538-38
0.204

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CSc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-39
0.204

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Cc1nc(C)c(CC(=O)NCCCNc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-32
0.204

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1C)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-15
0.204

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COc1ccc(Cn2c(=O)[nH]c(=O)c3cc(C(=O)OC(C)C)c(C)nc32)cc1

MAT-POS-b5746674-133
0.204

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CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-41
0.203

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 09 Jun 2020 21:05:19 +0000