Molecule Details

MAR-TRE-66ac689e-70 View Submission
CC(C)(C)OC(=O)C(C)(NC(=O)c1cncnc1)c1ccccc1
Molecular Properties
SMILES:
CC(C)(C)OC(=O)C(C)(NC(=O)c1cncnc1)c1ccccc1
MW: 327.16
Fraction sp3: 0.33
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 81.18
cLogP: 2.46
Covalent Warhead: ✗
Covalent Fragment: ✗

Carboxylic acid esters

Ester

Long aliphatic chain

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

MAR-TRE-66ac689e-86
0.556

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

MAR-TRE-799db12b-41
0.547

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

MAR-TRE-66ac689e-75
0.532

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

MAR-TRE-4f781e27-78
0.508

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

MAR-TRE-66ac689e-23
0.508

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

MAR-TRE-a9136c7b-81
0.500

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

MAR-TRE-8190bb11-36
0.485

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

MAR-TRE-4f781e27-74
0.485

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

MAR-TRE-66ac689e-14
0.485

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Cl

MAR-TRE-8190bb11-62
0.485

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Br

MAR-TRE-4f781e27-32
0.485

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(Cl)cc(Cl)c1

MAR-TRE-be9ff7d2-65
0.455

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccncc1

MAR-TRE-e82e6c98-9
0.429

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COC(=O)C(C)(NC(=O)c1cncnc1)c1cc(F)ccc1F

MAR-TRE-be9ff7d2-28
0.419

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(F)cc1Br

MAR-TRE-8190bb11-22
0.417

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(F)ccc1F

MAR-TRE-c317dd82-76
0.417

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

MAR-TRE-8190bb11-74
0.411

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CC(C)(C)OC(=O)C(C)(NC(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

SAD-SAT-29425be4-23
0.410

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(Br)ccc1F

MAR-TRE-8190bb11-92
0.405

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(F)c1

MAR-TRE-799db12b-75
0.403

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-799db12b-90
0.397

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

MAR-TRE-799db12b-66
0.397

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CCc1ccc(C(CC)(NC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-92684b97-26
0.394

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

MAR-TRE-4f781e27-79
0.385

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CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.382

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COc1cccc(CC(C)(C)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-58
0.368

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Cn1nccc1C(NC(=O)c1cncnc1)C(=O)OC(C)(C)C

MAR-TRE-be9ff7d2-97
0.364

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

MAR-TRE-8190bb11-85
0.357

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Cc1cc(=O)[nH]c(C(C)(C)NC(=O)c2cncnc2)n1

MAR-TRE-e82e6c98-39
0.356

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CC(CO)(Cn1cnc2ccccc21)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-45
0.354

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CC(C)(C)c1nc(C(C)(C)NC(=O)c2cncnc2)no1

MAR-TRE-e82e6c98-15
0.352

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O=C(NC1(CO)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-61
0.343

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Cc1nc(C(C)(CC(=O)O)NC(=O)c2cncnc2)cs1

MAR-TRE-e82e6c98-11
0.342

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

MAR-TRE-92684b97-83
0.342

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.338

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Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-40
0.338

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

MAR-TRE-9d18ae8c-21
0.338

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

MAR-TRE-9d18ae8c-85
0.338

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.338

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.338

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1

MAR-TRE-8190bb11-46
0.338

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

MAR-TRE-66ac689e-73
0.333

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COC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-9d18ae8c-72
0.333

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.333

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

MAR-TRE-c317dd82-82
0.333

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

MAR-TRE-66ac689e-33
0.329

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O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.329

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CC(C)(NC(=O)c1cncnc1)c1nnc2n1CCCC2

MAR-TRE-799db12b-70
0.329

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O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1

MAR-TRE-92684b97-38
0.329

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)c2ccccc21

MAR-TRE-9d18ae8c-42
0.329

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CC(C)(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-55
0.329

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O

MAR-TRE-be9ff7d2-13
0.329

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O=C(NC1(c2ccccc2)CCNC1)c1cncnc1

MAR-TRE-4f781e27-21
0.329

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

MAR-TRE-92684b97-66
0.329

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O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-39
0.329

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

MAR-TRE-9d18ae8c-40
0.325

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COc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-66ac689e-93
0.325

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O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1

MAR-TRE-4f781e27-28
0.325

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CC(C(=O)O)c1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-25
0.325

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O=C(NC(CC(O)c1ccccc1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-48
0.324

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O=C(NC1(CO)CCOc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-90
0.321

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O=C(NC(C(=O)Nc1cc[nH]n1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-26
0.321

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COc1ccc2c(c1)C(CO)(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-73
0.321

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CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.321

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COc1cc(NCCNC(=O)c2cncnc2)cc(OC)c1

MAR-TRE-e82e6c98-76
0.320

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O=C(O)c1ccc(F)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-57
0.320

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O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-96
0.320

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O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.320

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O=C(O)Cc1ccccc1CS(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-73
0.320

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

MAR-TRE-9d18ae8c-78
0.320

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-24
0.319

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O=C(NC(C(=O)O)c1ccccc1Cl)c1cncnc1

MAR-TRE-8190bb11-91
0.319

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COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1

MAR-TRE-9d18ae8c-24
0.318

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

MAR-TRE-9d18ae8c-18
0.317

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

MAR-TRE-799db12b-50
0.316

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

MAR-TRE-799db12b-73
0.316

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CC(C)(O)c1coc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-89
0.316

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O=C(O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-53
0.316

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.316

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COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-92684b97-77
0.316

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O=C(O)c1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-17
0.316

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

MAR-TRE-9d18ae8c-59
0.315

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Cn1nccc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-30
0.315

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.313

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

MAR-TRE-9d18ae8c-52
0.313

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CC1CCC(CO)(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-9d18ae8c-32
0.313

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O=C(NCCC1(O)C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-35
0.312

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COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.312

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O=C(NC1(C(=O)O)CCCCc2ccccc21)c1cncnc1

MAR-TRE-9d18ae8c-27
0.312

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O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.312

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Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2)no1

MAR-TRE-4f781e27-51
0.312

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

MAR-TRE-e82e6c98-22
0.312

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-4f781e27-86
0.312

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Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.312

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CCOC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-92684b97-76
0.312

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.312

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1I

MAR-TRE-4f781e27-40
0.312

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C#CCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-51
0.312

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CCS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-13
0.311

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N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.311

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Fri, 17 Jul 2020 14:01:09 +0000