Molecule Details

MAR-TRE-66ac689e-87 View Submission
COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O
Molecular Properties
SMILES:
COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O
MW: 317.1
Fraction sp3: 0.2
HBA: 6
HBD: 3
Rotatable Bonds: 6
TPSA: 121.64
cLogP: 0.62
Covalent Warhead: ✗
Covalent Fragment: ✗

COc1cc(C[C@@H](NC(=O)c2ccccc2)C(=O)O)ccc1O

MAR-TRE-e86a56b5-41
0.676

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

MAR-TRE-4f781e27-56
0.611

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

MAR-TRE-4f781e27-24
0.549

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

MAR-TRE-66ac689e-81
0.548

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

MAR-TRE-8190bb11-17
0.545

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

MAR-TRE-8190bb11-23
0.525

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

MAR-TRE-66ac689e-19
0.506

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

MAR-TRE-8190bb11-97
0.486

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O=C(NC(Cc1cc(Cl)cnc1Cl)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-61
0.481

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

MAR-TRE-8190bb11-70
0.475

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COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.471

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

MAR-TRE-92684b97-98
0.463

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O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.462

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Cc1c(CC(NC(=O)c2cncnc2)C(=O)O)cnn1C

MAR-TRE-e82e6c98-100
0.461

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

MAR-TRE-66ac689e-97
0.456

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

MAR-TRE-92684b97-41
0.453

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

MAR-TRE-9d18ae8c-19
0.452

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

MAR-TRE-be9ff7d2-10
0.452

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O=C(NC(Cc1nccc(O)n1)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-84
0.449

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O=C(NC(Cc1ccc(Cl)cn1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-20
0.447

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

MAR-TRE-66ac689e-48
0.443

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COc1ccc(CC(CNC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-8190bb11-18
0.440

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

MAR-TRE-4f781e27-39
0.440

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

MAR-TRE-92684b97-5
0.439

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

MAR-TRE-a9136c7b-49
0.438

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Cc1cccc2c(CC(NC(=O)c3cncnc3)C(=O)O)c[nH]c12

MAR-TRE-92684b97-97
0.435

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

MAR-TRE-9d18ae8c-24
0.435

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

MAR-TRE-799db12b-79
0.430

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

MAR-TRE-66ac689e-18
0.429

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

MAR-TRE-8190bb11-76
0.429

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

MAR-TRE-92684b97-92
0.429

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

MAR-TRE-66ac689e-41
0.429

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COc1ccc(F)cc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-be9ff7d2-86
0.425

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Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O

MAR-TRE-85681e92-42
0.423

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O=C(O)C(Cc1ccc(O)c(F)c1)Nc1cncnc1

MAR-TRE-85681e92-40
0.423

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

MAR-TRE-66ac689e-57
0.421

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O=C(O)C(Cc1ccc(O)c(O)c1)Nc1cncnc1

MAR-TRE-85681e92-46
0.421

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COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1

MAR-TRE-e86a56b5-46
0.421

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

MAR-TRE-799db12b-12
0.420

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O=C(NC(Cc1cc2ccccc2o1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-93
0.417

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COc1ccc(CC(CO)CNC(=O)c2cncnc2)cc1O

MAR-TRE-8190bb11-68
0.417

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

MAR-TRE-c317dd82-38
0.416

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Cc1cccc2c(CC(NC(=O)c3cncnc3)C(=O)O)coc12

MAR-TRE-92684b97-8
0.414

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

MAR-TRE-799db12b-50
0.407

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O=C(O)C(Cc1ccc(O)c(I)c1)Nc1cncnc1

MAR-TRE-85681e92-78
0.405

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

MAR-TRE-799db12b-47
0.405

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O=C(NC(Cc1c[nH]c2nccnc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-21
0.405

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

MAR-TRE-8190bb11-48
0.403

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

MAR-TRE-4f781e27-69
0.402

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O=C(NC(Cc1c[nH]c2cccnc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-9
0.402

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

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

MAR-TRE-66ac689e-93
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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O=C(NC(Cc1c[nH]c2cccc(Br)c12)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-94
0.398

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

MAR-TRE-8190bb11-11
0.397

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

MAR-TRE-a9136c7b-98
0.395

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

MAR-TRE-799db12b-32
0.395

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

MAR-TRE-8190bb11-49
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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COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-92684b97-77
0.392

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COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC

MAR-TRE-be9ff7d2-3
0.392

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

MAR-TRE-9d18ae8c-86
0.391

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O=C(NC(Cn1ccc(=O)[nH]c1=O)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-93
0.390

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.390

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

MAR-TRE-4f781e27-26
0.389

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

MAR-TRE-e82e6c98-46
0.388

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

MAR-TRE-8190bb11-67
0.388

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

MAR-TRE-66ac689e-95
0.388

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

MAR-TRE-4f781e27-9
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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COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
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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CCOC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Br)c1

MAR-TRE-799db12b-78
0.384

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

MAR-TRE-4f781e27-20
0.384

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

MAR-TRE-c317dd82-94
0.383

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

MAR-TRE-92684b97-86
0.383

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

MAR-TRE-e82e6c98-70
0.382

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

MAR-TRE-66ac689e-92
0.381

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

MAR-TRE-a9136c7b-22
0.380

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

MAR-TRE-9d18ae8c-87
0.380

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

MAR-TRE-c317dd82-41
0.378

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

MAR-TRE-9d18ae8c-59
0.377

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

MAR-TRE-a9136c7b-46
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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COC(=O)C(Cc1coc2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-27
0.375

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

MAR-TRE-e82e6c98-71
0.375

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

MAR-TRE-92684b97-32
0.375

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

MAR-TRE-66ac689e-71
0.373

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O=C(NC(COC1CCOCC1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-79
0.373

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

MAR-TRE-66ac689e-84
0.373

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O=C(NC(Cc1ccccn1)c1ccccn1)c1cncnc1

MAR-TRE-4f781e27-44
0.373

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccn1

MAR-TRE-92684b97-84
0.372

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

MAR-TRE-8190bb11-71
0.372

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

MAR-TRE-92684b97-56
0.372

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

MAR-TRE-92684b97-71
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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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.368

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

MAR-TRE-8190bb11-59
0.367

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Discussion:

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