Molecule Details

MAR-TRE-8190bb11-70 View Submission
COC(=O)C(Cc1cccc(OC)c1)NC(=O)c1cncnc1
Molecular Properties
SMILES:
COC(=O)C(Cc1cccc(OC)c1)NC(=O)c1cncnc1
MW: 315.12
Fraction sp3: 0.25
HBA: 6
HBD: 1
Rotatable Bonds: 6
TPSA: 90.41
cLogP: 1.0
Covalent Warhead: ✗
Covalent Fragment: ✗

Ester

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

MAR-TRE-4f781e27-56
0.785

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COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1

MAR-TRE-9d18ae8c-86
0.635

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

MAR-TRE-9d18ae8c-19
0.627

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

MAR-TRE-9d18ae8c-24
0.627

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

MAR-TRE-4f781e27-35
0.526

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COC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NC(=O)c1cncnc1

MAR-TRE-c317dd82-38
0.518

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

MAR-TRE-8190bb11-58
0.500

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

MAR-TRE-66ac689e-97
0.494

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

MAR-TRE-4f781e27-37
0.494

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

MAR-TRE-92684b97-77
0.486

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COC(=O)C(Cc1coc2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-27
0.476

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COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O

MAR-TRE-66ac689e-87
0.475

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

MAR-TRE-66ac689e-93
0.474

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COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-69
0.470

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COC(=O)C(Cc1c[nH]c2cccc(Br)c12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-5
0.460

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COC(=O)C(Cc1c[nH]c2cccc(F)c12)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-22
0.460

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COC(=O)C(Cc1c[nH]c2cc(F)ccc12)NC(=O)c1cncnc1

MAR-TRE-799db12b-12
0.453

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COC(=O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-26
0.453

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COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-4f781e27-20
0.451

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

MAR-TRE-66ac689e-98
0.449

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

MAR-TRE-92684b97-29
0.432

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O=C(NC(Cc1ccnc(Br)c1)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-81
0.430

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

MAR-TRE-e82e6c98-71
0.429

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

MAR-TRE-92684b97-92
0.429

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

MAR-TRE-799db12b-47
0.423

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

MAR-TRE-66ac689e-57
0.421

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

MAR-TRE-92684b97-14
0.420

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

MAR-TRE-799db12b-90
0.417

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COc1cccc(-c2cc(CNC(=O)c3cncnc3)no2)c1

MAR-TRE-66ac689e-69
0.414

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COc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-92684b97-12
0.414

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COc1cccc(C(NC(=O)c2cncnc2)c2nccn2C)c1

MAR-TRE-799db12b-19
0.414

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

MAR-TRE-92684b97-85
0.412

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O=C(NC(Cc1cnc2ccccc2c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-98
0.412

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

MAR-TRE-66ac689e-18
0.410

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O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-24
0.410

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

MAR-TRE-799db12b-87
0.410

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

MAR-TRE-e82e6c98-34
0.407

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O=C(NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-23
0.402

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

MAR-TRE-92684b97-86
0.400

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

MAR-TRE-799db12b-94
0.400

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O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-17
0.400

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

MAR-TRE-799db12b-46
0.400

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COc1cccc(C2(CNC(=O)c3cncnc3)CCCC2)c1

MAR-TRE-9d18ae8c-13
0.400

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COC(=O)C(NC(=O)c1cncnc1)c1cccc(I)c1

MAR-TRE-4f781e27-14
0.400

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CCN(CC)C(CNC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-a9136c7b-78
0.400

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

MAR-TRE-9d18ae8c-85
0.397

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

MAR-TRE-8190bb11-10
0.395

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

MAR-TRE-4f781e27-45
0.395

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

MAR-TRE-66ac689e-68
0.395

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

MAR-TRE-a9136c7b-98
0.395

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

MAR-TRE-4f781e27-71
0.393

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

MAR-TRE-66ac689e-41
0.392

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

MAR-TRE-92684b97-1
0.391

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

MAR-TRE-66ac689e-84
0.390

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

MAR-TRE-799db12b-50
0.390

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

MAR-TRE-4f781e27-86
0.388

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O=C(NC(Cc1ccc2c(c1)OCCCO2)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-19
0.386

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

MAR-TRE-be9ff7d2-64
0.386

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

MAR-TRE-a9136c7b-49
0.386

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

MAR-TRE-799db12b-80
0.386

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

MAR-TRE-a9136c7b-69
0.384

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-97
0.383

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COc1cccc(C(CNC(=O)c2cncnc2)N2CCCC2)c1

MAR-TRE-a9136c7b-5
0.382

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COc1cccc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-92
0.382

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-92684b97-2
0.379

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COC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(O)c(F)c1

MAR-TRE-8190bb11-76
0.379

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COC(=O)CC(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-92684b97-68
0.379

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COC(=O)C(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-9d18ae8c-60
0.376

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

MAR-TRE-a9136c7b-59
0.376

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.375

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CC(Cc1ccc(O)c(O)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-97
0.375

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O=C(NC(Cc1ccnc(Br)c1Br)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-48
0.373

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

MAR-TRE-c317dd82-48
0.373

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

MAR-TRE-8190bb11-67
0.372

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COC(=O)C(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-9d18ae8c-17
0.372

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COC(=O)CC(NC(=O)c1cncnc1)c1ccnc(Cl)c1

MAR-TRE-e82e6c98-46
0.372

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COc1ccc(C(NC(=O)c2cncnc2)c2ccccc2Cl)c(OC)c1

MAR-TRE-4f781e27-9
0.371

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

MAR-TRE-4f781e27-40
0.370

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

MAR-TRE-a9136c7b-70
0.369

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O=C(NC(CCc1ccncc1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-39
0.367

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

MAR-TRE-be9ff7d2-49
0.367

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

MAR-TRE-8190bb11-48
0.367

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

MAR-TRE-8190bb11-28
0.367

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

MAR-TRE-c317dd82-94
0.366

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

MAR-TRE-9d18ae8c-40
0.366

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O=C(O)CCC(NC(=O)c1cncnc1)c1cccc(Cl)c1

MAR-TRE-66ac689e-92
0.365

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

MAR-TRE-9d18ae8c-80
0.365

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O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-91
0.365

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

MAR-TRE-e82e6c98-14
0.365

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

MAR-TRE-799db12b-31
0.365

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COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.364

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

MAR-TRE-92684b97-51
0.362

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COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccco1

MAR-TRE-e86a56b5-73
0.362

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O=C(NC(CCc1ccc(F)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-41
0.362

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-91
0.361

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

MAR-TRE-92684b97-73
0.360

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

MAR-TRE-9d18ae8c-90
0.360

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COc1cccc(CC(Nc2cnccc2C)C(F)(F)F)c1

ALP-POS-95b75b4d-15
0.360

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-46
0.360

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COc1cc(Cl)ccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-92684b97-32
0.360

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 21 Jul 2020 16:47:39 +0000