Molecule Details

MAR-TRE-4f781e27-58 View Submission
COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O
Molecular Properties
SMILES:
COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O
MW: 331.15
Fraction sp3: 0.35
HBA: 6
HBD: 2
Rotatable Bonds: 8
TPSA: 93.57
cLogP: 1.95
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.480

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

MAR-TRE-e82e6c98-76
0.458

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

MAR-TRE-4f781e27-16
0.453

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COc1cc(OC)c2cc(CCCNC(=O)c3cncnc3)[nH]c2c1

MAR-TRE-be9ff7d2-5
0.440

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

MAR-TRE-be9ff7d2-40
0.434

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Cc1ncsc1CCCNC(=O)c1cncnc1

MAR-TRE-66ac689e-59
0.413

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CN1C(=O)C(=O)N(CCCNC(=O)c2cncnc2)C1=O

MAR-TRE-e82e6c98-26
0.405

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

MAR-TRE-8190bb11-96
0.400

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Cc1nc(CCCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-29
0.397

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

MAR-TRE-8190bb11-68
0.386

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O=C(NCCCn1ccc(=O)[nH]c1=O)c1cncnc1

MAR-TRE-c317dd82-92
0.385

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

MAR-TRE-e82e6c98-14
0.383

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

MAR-TRE-be9ff7d2-41
0.382

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COc1cc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-92
0.377

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.372

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Cc1nc(CCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-75
0.372

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

MAR-TRE-799db12b-84
0.372

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

MAR-TRE-be9ff7d2-49
0.368

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O=C(CCCNC(=O)c1cncnc1)Nc1ccc(Cl)cc1

MAR-TRE-e82e6c98-50
0.362

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

MAR-TRE-8190bb11-49
0.362

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Cc1cnc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-4f781e27-81
0.361

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

MAR-TRE-8190bb11-18
0.360

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O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cncnc1

MAR-TRE-8190bb11-33
0.358

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

MAR-TRE-66ac689e-87
0.357

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O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1

MAR-TRE-e82e6c98-47
0.355

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O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.355

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

MAR-TRE-8190bb11-78
0.354

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Cc1cc(NCCNC(=O)c2cncnc2)n2ncnc2n1

MAR-TRE-c317dd82-26
0.353

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.353

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

MAR-TRE-4f781e27-35
0.349

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COC(=O)CCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-82
0.349

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O=C(NCCCN1C(=O)NC2(CCCCC2)C1=O)c1cncnc1

MAR-TRE-4f781e27-7
0.349

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O=C(NCc1c(O)cc(O)cc1O)c1cncnc1

MAR-TRE-be9ff7d2-67
0.347

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O=C(O)CCCc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-89
0.346

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.346

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

MAR-TRE-66ac689e-98
0.346

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COc1ccc2ccccc2c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-96
0.345

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Cc1nc2ccccc2n(CCCNC(=O)c2cncnc2)c1=O

MAR-TRE-a9136c7b-23
0.344

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

MAR-TRE-e82e6c98-77
0.338

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

MAR-TRE-92684b97-14
0.337

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COc1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-e82e6c98-97
0.337

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O=C(NCc1cc(Cl)cc(Cl)c1O)c1cncnc1

MAR-TRE-e82e6c98-57
0.333

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COC(=O)Cn1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-e82e6c98-16
0.333

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

MAR-TRE-4f781e27-22
0.333

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

MAR-TRE-be9ff7d2-19
0.333

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1Cl

MAR-TRE-66ac689e-12
0.333

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

MAR-TRE-8190bb11-76
0.333

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O=C(NCCc1c[nH]c2cc(F)c(Cl)cc12)c1cncnc1

MAR-TRE-e82e6c98-51
0.330

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Cc1cc2c(CCNC(=O)c3cncnc3)c[nH]c2cc1F

MAR-TRE-4f781e27-82
0.330

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Cn1ccn2c(CNC(=O)c3cncnc3)nnc2c1=O

MAR-TRE-e82e6c98-64
0.329

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

MAR-TRE-799db12b-87
0.329

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

MAR-TRE-799db12b-32
0.329

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

MAR-TRE-8190bb11-85
0.329

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

MAR-TRE-4f781e27-49
0.329

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

MAR-TRE-8190bb11-24
0.329

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

MAR-TRE-799db12b-33
0.326

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O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cncnc1

MAR-TRE-92684b97-67
0.326

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

MAR-TRE-8190bb11-58
0.325

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

MAR-TRE-799db12b-5
0.325

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O=C(NCCn1cc(C(=O)O)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-be9ff7d2-32
0.325

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

MAR-TRE-e82e6c98-58
0.325

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

MAR-TRE-be9ff7d2-3
0.325

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

MAR-TRE-a9136c7b-78
0.322

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O=C(NCCc1nc2cc(F)ccc2[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-37
0.322

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

MAR-TRE-a9136c7b-69
0.322

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

MAR-TRE-9d18ae8c-13
0.322

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N#Cc1cn(CCNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-70
0.321

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O=C(NCc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-20
0.321

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

MAR-TRE-799db12b-44
0.321

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

MAR-TRE-be9ff7d2-64
0.321

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

MAR-TRE-a9136c7b-49
0.321

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

MAR-TRE-66ac689e-35
0.321

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

MAR-TRE-799db12b-47
0.321

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

MAR-TRE-e82e6c98-22
0.321

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

MAR-TRE-92684b97-11
0.321

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.321

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O=C(CNC(=O)c1cncnc1)NCc1ccncc1

MAR-TRE-e82e6c98-54
0.321

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

MAR-TRE-8190bb11-13
0.321

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O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-78
0.320

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O=C(NCCc1c[nH]c2c(F)cc(Cl)cc12)c1cncnc1

MAR-TRE-be9ff7d2-39
0.318

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CC1(c2cccc(CNC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-1
0.318

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COc1cc(CCc2cc(NC(=O)c3cncnc3)n[nH]2)cc(OC)c1

MAR-TRE-66ac689e-99
0.318

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CS(=O)(=O)c1cc(CNC(=O)c2cncnc2)ccn1

MAR-TRE-be9ff7d2-17
0.317

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CN(C)C(=O)NCCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-69
0.317

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

MAR-TRE-66ac689e-57
0.316

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Cc1nnc(O)c(CNC(=O)c2cncnc2)c1C

MAR-TRE-be9ff7d2-11
0.316

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

MAR-TRE-be9ff7d2-95
0.315

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O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.314

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.314

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O=C(NCc1ccc2c(c1)COCC2)c1cncnc1

MAR-TRE-4f781e27-88
0.314

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O=C(NCCC1C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-92684b97-37
0.314

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

MAR-TRE-a9136c7b-98
0.313

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

MAR-TRE-799db12b-79
0.313

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O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.313

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

MAR-TRE-8190bb11-77
0.313

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CN(c1ccc(CNC(=O)c2cncnc2)cc1)S(C)(=O)=O

MAR-TRE-799db12b-35
0.312

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COCCn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-c317dd82-20
0.312

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CNS(=O)(=O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-4f781e27-99
0.312

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1C

MAR-TRE-e82e6c98-84
0.312

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COC(=O)C1(NC(=O)c2cncnc2)CCS(=O)(=O)CC1

MAR-TRE-e82e6c98-41
0.312

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 21 Jul 2020 17:14:56 +0000