Molecule Details

MAR-TRE-92684b97-62 View Submission
CCN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1
Molecular Properties
SMILES:
CCN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1
MW: 304.19
Fraction sp3: 0.62
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 75.19
cLogP: 1.63
Covalent Warhead: ✗
Covalent Fragment: ✗

CN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-39
0.774

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CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-57
0.500

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O=C(O)CC1COCCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-69
0.434

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O=C(NC1CCCCC1NS(=O)(=O)C1CC1)c1cncnc1

MAR-TRE-9d18ae8c-93
0.421

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.362

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.362

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Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.360

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CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.360

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.360

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O=C(NC1CC(Cn2ccnc2)CC1O)c1cncnc1

MAR-TRE-be9ff7d2-30
0.357

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Cc1cc(COC2CCC(NC(=O)c3cncnc3)CC2)on1

MAR-TRE-e82e6c98-78
0.349

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CCN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-86
0.348

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COc1cncc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-86
0.348

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CS(=O)(=O)N1CCCC(NC(=O)c2cncnc2)C1

MAR-TRE-be9ff7d2-42
0.346

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CN1CC(NC(=O)c2cncnc2)C(c2cn(C)cn2)C1

MAR-TRE-e82e6c98-28
0.345

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O=C(NC1CCCOC1c1cncc(F)c1)c1cncnc1

MAR-TRE-e82e6c98-53
0.345

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COc1cccc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-92
0.344

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CCn1cc(OC2COCC2NC(=O)c2cncnc2)cn1

MAR-TRE-be9ff7d2-52
0.341

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CCOC(=O)C1(C)COCC1NC(=O)c1cncnc1

MAR-TRE-c317dd82-34
0.333

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COC(=O)C1CC(NC(=O)c2cncnc2)CS1(=O)=O

MAR-TRE-c317dd82-46
0.333

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O=C(NC1COCC1c1nnc[nH]1)c1cncnc1

MAR-TRE-c317dd82-77
0.333

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COCCN(C)CCN1CC(NC(=O)c2cncnc2)CC1=O

MAR-TRE-e82e6c98-96
0.330

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-47
0.330

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.329

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(Cl)c(Cl)c1

MAR-TRE-a9136c7b-95
0.326

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CN(C)S(=O)(=O)NC(CNC(=O)c1cncnc1)C1CCCC1

MAR-TRE-4f781e27-77
0.326

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CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.325

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O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1

MAR-TRE-799db12b-29
0.325

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CNc1nccc(N2CC(NC(=O)c3cncnc3)C(OC)C2)n1

MAR-TRE-c317dd82-65
0.323

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Cc1n[nH]c(CN2CCC(NC(=O)c3cncnc3)C2=O)n1

MAR-TRE-be9ff7d2-53
0.322

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O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1

MAR-TRE-799db12b-57
0.322

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COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.322

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.322

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O=C(NC1CCCc2c1cnn2C1CCCC1)c1cncnc1

MAR-TRE-9d18ae8c-38
0.322

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O=C(NC1COCC1C(=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-41
0.321

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O=C(NC1COCC1n1ccnn1)c1cncnc1

MAR-TRE-be9ff7d2-22
0.321

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O=C1NC(=O)C2(CCC(NC(=O)c3cncnc3)CC2)N1

MAR-TRE-c317dd82-8
0.321

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O=C(NC1CCCC1Oc1cnn(Cc2ccccc2)c1)c1cncnc1

MAR-TRE-92684b97-70
0.320

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(F)c(F)c1

MAR-TRE-a9136c7b-2
0.319

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O=C(NC1COCC1n1cc(Br)cn1)c1cncnc1

MAR-TRE-e82e6c98-44
0.318

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CCC1CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-76
0.316

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COc1cc2c(cc1F)CCC2NC(=O)c1cncnc1

MAR-TRE-4f781e27-18
0.315

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CNC(=O)c1cnc2n1CCC(NC(=O)c1cncnc1)CC2

MAR-TRE-c317dd82-89
0.311

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O=C(NC1CCc2cc(C(=O)O)c(C(=O)O)cc21)c1cncnc1

MAR-TRE-92684b97-7
0.310

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(Cl)c(F)c1

MAR-TRE-a9136c7b-63
0.309

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O=C(NCc1nnc(CC2CCCCNC2=O)[nH]1)c1cncnc1

MAR-TRE-4f781e27-8
0.309

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CCc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-c317dd82-85
0.308

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O=C(NC1COCC1c1nc(C2CC2)no1)c1cncnc1

MAR-TRE-799db12b-71
0.308

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2)c1

MAR-TRE-c317dd82-44
0.307

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.306

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O=C(O)c1ccc2c(c1)CC(NC(=O)c1cncnc1)C2

MAR-TRE-9d18ae8c-78
0.305

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O=C1NC(=O)C(CCCNC(=O)c2cncnc2)N1

MAR-TRE-be9ff7d2-41
0.305

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2=O)c1

MAR-TRE-c317dd82-14
0.303

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.303

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CC(C)(C)OC(=O)C1CC(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-4f781e27-79
0.303

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-be9ff7d2-55
0.303

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CN(C)c1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-c317dd82-74
0.300

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CN(C)CC1CCOC1c1nc(CNC(=O)c2cncnc2)n[nH]1

MAR-TRE-c317dd82-49
0.299

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CCc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1

MAR-TRE-a9136c7b-29
0.298

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O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.298

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.297

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Cc1noc(C)c1S(=O)(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-8
0.297

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O=C(NCC1(F)CCC(C(=O)O)CC1)c1cncnc1

MAR-TRE-92684b97-52
0.296

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Cn1cncc1C1C(CNC(=O)c2cncnc2)CCCN1C1CC1

MAR-TRE-a9136c7b-83
0.295

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O=C(NCC1CCCN(c2nccn3cnnc23)C1)c1cncnc1

MAR-TRE-a9136c7b-6
0.294

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O=C(CCNC(=O)c1cncnc1)NC1CCS(=O)(=O)C1

MAR-TRE-be9ff7d2-19
0.294

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-c317dd82-60
0.293

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CN(C)c1nnc(C2CC(O)C(CNC(=O)c3cncnc3)C2)[nH]1

MAR-TRE-799db12b-13
0.293

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O=C(O)CC1SC(NC(=O)c2cncnc2)=NC1=O

MAR-TRE-be9ff7d2-20
0.293

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O=C(O)c1ccnc(N2CCC(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-c317dd82-80
0.292

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O=C(NC1CCOC2(CCS(=O)(=O)CC2)C1)c1cncnc1

MAR-TRE-e82e6c98-99
0.292

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.292

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O=C(NC1CCCN(CCc2nnc[nH]2)C1=O)c1cncnc1

MAR-TRE-e82e6c98-21
0.292

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NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-94
0.291

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O=C(O)c1cc(C(=O)O)c2c(c1)C(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-20
0.291

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COc1cc(OC)c2c(c1)OCCC2NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-62
0.290

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O=C(NCCc1nnc2c(=O)n(C3CC3)ccn12)c1cncnc1

MAR-TRE-e82e6c98-85
0.290

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CCc1n[nH]c(C2CCC(CNC(=O)c3cncnc3)O2)n1

MAR-TRE-c317dd82-50
0.290

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(C2CCCC2)n1

MAR-TRE-4f781e27-89
0.289

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COCc1cc(O)nc(N2CCC(NC(=O)c3cncnc3)C2)n1

MAR-TRE-c317dd82-3
0.289

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O=C1NC(=O)C2(CCCC2CNC(=O)c2cncnc2)N1

MAR-TRE-4f781e27-76
0.287

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COC(=O)C(CNC(=O)c1cncnc1)C1CCOC1

MAR-TRE-e82e6c98-56
0.287

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.287

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-96
0.286

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COC(=O)Cn1cnc(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-83
0.286

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COC(=O)C(CC1OCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-71
0.286

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CN(C)c1cnc(NC2CCNCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-73
0.286

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COc1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-e82e6c98-97
0.286

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CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1

MAR-TRE-c317dd82-82
0.286

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CC(C)C(NC(=O)c1cncnc1)C(=O)N(C)Cc1nnc2n1CCC2

MAR-TRE-be9ff7d2-26
0.286

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CC(C)c1cc(O)nc(N2CCC(NC(=O)c3cncnc3)C2)n1

MAR-TRE-e82e6c98-69
0.284

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CC1(C)CCCC(NC(=O)c2cncnc2)(C(=O)O)C1

MAR-TRE-9d18ae8c-95
0.284

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Cc1c(C2C(CNC(=O)c3cncnc3)CC(=O)N2C)cnn1C

MAR-TRE-e82e6c98-82
0.283

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1

MAR-TRE-799db12b-62
0.283

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O=C1NC(=O)C(CCS(=O)(=O)NC(=O)c2cncnc2)N1

MAR-TRE-c317dd82-87
0.282

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O=C(NCC1CN(C2CC2)C(=O)O1)c1cncnc1

MAR-TRE-e82e6c98-48
0.282

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.282

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O=C(NS(=O)(=O)CC1CCCNC1)c1cncnc1

MAR-TRE-4f781e27-64
0.282

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CC(=O)NC(CC(=O)O)C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-21
0.282

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CN(C)C(=O)c1nn(C2CCOCC2)cc1CNC(=O)c1cncnc1

MAR-TRE-c317dd82-67
0.281

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 22 Jul 2020 19:50:31 +0000