Molecule Details

MAR-TRE-66ac689e-23 View Submission
COc1ccc(C(C)(NC(=O)c2cncnc2)C(=O)O)cc1
Molecular Properties
SMILES:
COc1ccc(C(C)(NC(=O)c2cncnc2)C(=O)O)cc1
MW: 301.11
Fraction sp3: 0.2
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 101.41
cLogP: 1.21
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAR-TRE-799db12b-41
0.737

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

MAR-TRE-66ac689e-75
0.696

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

MAR-TRE-4f781e27-78
0.696

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

MAR-TRE-66ac689e-14
0.661

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

MAR-TRE-be9ff7d2-65
0.548

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

MAR-TRE-66ac689e-86
0.531

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

MAR-TRE-4f781e27-74
0.530

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

MAR-TRE-8190bb11-36
0.530

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

MAR-TRE-66ac689e-70
0.508

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

MAR-TRE-a9136c7b-81
0.478

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

MAR-TRE-c317dd82-76
0.457

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

MAR-TRE-8190bb11-22
0.457

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

MAR-TRE-8190bb11-74
0.451

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

MAR-TRE-e82e6c98-9
0.449

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

MAR-TRE-8190bb11-92
0.444

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

MAR-TRE-8190bb11-58
0.444

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

MAR-TRE-799db12b-66
0.437

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

MAR-TRE-799db12b-90
0.434

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

MAR-TRE-66ac689e-18
0.429

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

MAR-TRE-799db12b-50
0.425

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

MAR-TRE-66ac689e-57
0.420

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

MAR-TRE-be9ff7d2-28
0.419

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

MAR-TRE-92684b97-26
0.414

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

MAR-TRE-799db12b-47
0.403

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COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.403

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

MAR-TRE-799db12b-80
0.400

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

MAR-TRE-e82e6c98-11
0.397

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

MAR-TRE-799db12b-46
0.397

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

MAR-TRE-799db12b-94
0.397

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COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.392

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

MAR-TRE-799db12b-75
0.385

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

MAR-TRE-4f781e27-37
0.382

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

MAR-TRE-8190bb11-85
0.377

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

MAR-TRE-4f781e27-56
0.377

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COc1ccc(C(NC(=O)c2cncnc2)c2ccco2)cc1

MAR-TRE-799db12b-31
0.377

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

MAR-TRE-9d18ae8c-85
0.375

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COc1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-77
0.373

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

MAR-TRE-a9136c7b-59
0.372

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

MAR-TRE-92684b97-73
0.372

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

MAR-TRE-e82e6c98-15
0.371

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

MAR-TRE-799db12b-28
0.367

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COc1ccc(Cn2cnc(NC(=O)c3cncnc3)n2)cc1

MAR-TRE-66ac689e-89
0.367

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COc1ccc(C(NC(=O)c2cncnc2)c2ccc(OC)cc2OC)cc1

MAR-TRE-8190bb11-67
0.367

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COc1ccc(C(CN2CCCC2)NC(=O)c2cncnc2)cc1

MAR-TRE-a9136c7b-69
0.362

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COc1ccc(Cc2nnc(NC(=O)c3cncnc3)s2)cc1

MAR-TRE-4f781e27-60
0.362

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COc1cc(OC)cc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-49
0.361

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

MAR-TRE-9d18ae8c-40
0.360

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

MAR-TRE-66ac689e-93
0.360

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COc1ccc(OC)c(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-14
0.359

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COc1ccc2cc(CC(C)NC(=O)c3cncnc3)ccc2c1

MAR-TRE-92684b97-92
0.358

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

MAR-TRE-e82e6c98-76
0.356

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

MAR-TRE-9d18ae8c-21
0.356

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

MAR-TRE-66ac689e-98
0.355

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COc1ccc(CC(=S)NC(=O)c2cncnc2)cc1OC

MAR-TRE-8190bb11-49
0.355

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COc1ccc2c(c1)CC(C)CC2NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-90
0.354

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COC(=O)Cc1cc(OC)ccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-38
0.354

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COc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-92684b97-1
0.354

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

MAR-TRE-92684b97-77
0.351

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

MAR-TRE-c317dd82-14
0.350

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COC(=O)C(Cc1cccc(OC)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-70
0.350

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

MAR-TRE-9d18ae8c-24
0.349

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COc1ccc(OC)c(C(O)C(C)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-64
0.346

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

MAR-TRE-66ac689e-97
0.346

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.346

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

MAR-TRE-92684b97-83
0.342

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COc1cccc(CC2(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-4f781e27-35
0.342

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
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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COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1

MAR-TRE-9d18ae8c-86
0.337

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COc1ccc2c(c1)CCCC2(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-92684b97-4
0.337

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

MAR-TRE-c317dd82-46
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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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.333

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

MAR-TRE-e82e6c98-89
0.333

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

MAR-TRE-9d18ae8c-19
0.333

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.333

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COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-49
0.329

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

MAR-TRE-799db12b-44
0.329

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

MAR-TRE-799db12b-70
0.329

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.329

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COc1ccc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-78
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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Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.329

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

MAR-TRE-92684b97-29
0.325

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COC(=O)C1CCC(F)(CNC(=O)c2cncnc2)C1

MAR-TRE-4f781e27-22
0.325

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

MAR-TRE-a9136c7b-45
0.321

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COCC(NC(=O)c1cncnc1)c1cc2ccccc2s1

MAR-TRE-92684b97-93
0.321

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

MAR-TRE-c317dd82-44
0.321

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COc1cccc(C(CNC(=O)c2cncnc2)N(C)C)c1

MAR-TRE-799db12b-87
0.321

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COc1ccc2ccccc2c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-96
0.321

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.321

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COc1ccc(C(NC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-799db12b-79
0.321

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COCc1ncc(C(=O)O)c(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-15
0.321

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COc1cc(Br)cc(CCNC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-16
0.321

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COc1cc(C)nc(CCNC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-40
0.321

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

MAR-TRE-799db12b-32
0.321

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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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Discussion:

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