Molecule Details

MAR-TRE-4f781e27-12 View Submission
O=C(Cc1ccc(NC(=O)c2cncnc2)cc1)NCCO
Molecular Properties
SMILES:
O=C(Cc1ccc(NC(=O)c2cncnc2)cc1)NCCO
MW: 300.12
Fraction sp3: 0.2
HBA: 5
HBD: 3
Rotatable Bonds: 6
TPSA: 104.21
cLogP: 0.38
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAR-TRE-8190bb11-69
0.522

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

MAR-TRE-4f781e27-85
0.516

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O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.514

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COCCOCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-88
0.500

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O=C(Cn1cc(NC(=O)c2cncnc2)cn1)NCCO

MAR-TRE-c317dd82-91
0.500

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O=C1CC(Cc2ccc(NC(=O)c3cncnc3)cc2)C(=O)N1

MAR-TRE-9d18ae8c-29
0.486

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O=C1NC(=O)C(Cc2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-4f781e27-31
0.478

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O=C(Nc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-51
0.471

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O=C(Nc1ccc(CN2C(=O)CCCC2=O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-58
0.471

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O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)CC(=O)N1

MAR-TRE-9d18ae8c-15
0.456

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O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1

MAR-TRE-799db12b-17
0.456

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O=C(Nc1ccc(Cc2nnc3ncccn23)cc1)c1cncnc1

MAR-TRE-4f781e27-1
0.430

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O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-8190bb11-65
0.414

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

MAR-TRE-92684b97-78
0.409

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

MAR-TRE-4f781e27-49
0.397

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CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.395

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

MAR-TRE-e82e6c98-50
0.392

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.390

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CC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-37
0.388

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O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)NC(=O)N1

MAR-TRE-66ac689e-2
0.387

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CNC(=O)Cn1cc(NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-80
0.380

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O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cncnc1

MAR-TRE-799db12b-93
0.380

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O=C(Nc1cccc(S(=O)(=O)Nc2ncccn2)c1)c1cncnc1

MAR-TRE-66ac689e-76
0.372

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

MAR-TRE-799db12b-39
0.368

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

MAR-TRE-799db12b-86
0.362

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CS(=O)(=O)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-66ac689e-30
0.360

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COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-25
0.358

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O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1

MAR-TRE-c317dd82-63
0.356

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CC(=O)NCCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-20
0.355

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COC(=O)Cc1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-36
0.352

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O=C(NCc1ccc(S(=O)(=O)CCO)cc1)c1cncnc1

MAR-TRE-8190bb11-50
0.351

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O=C1CC(c2cccc(NC(=O)c3cncnc3)c2)CC(=O)N1

MAR-TRE-9d18ae8c-2
0.351

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O=C(Nc1ccccc1Cc1ccc(O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-14
0.351

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

MAR-TRE-9d18ae8c-18
0.350

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O=C(Nc1cccc(S(=O)(=O)Nc2cn[nH]c2)c1)c1cncnc1

MAR-TRE-66ac689e-25
0.350

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COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-26
0.349

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.347

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O=C(NCC(CO)Cc1ccc(Cl)cc1)c1cncnc1

MAR-TRE-92684b97-88
0.347

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O=C(Nc1cccc(Cc2nn[nH]n2)c1)c1cncnc1

MAR-TRE-92684b97-55
0.346

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Cc1nc2cc(NC(=O)c3cncnc3)ccc2n1C(CO)CO

MAR-TRE-c317dd82-16
0.346

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CCNC(=O)C[S+]([O-])c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-43
0.346

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COCC[S+]([O-])Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-47
0.346

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O=C(Cn1cc(NC(=O)c2cncnc2)cn1)Nc1cccnc1

MAR-TRE-c317dd82-59
0.346

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COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cncnc3)cc2)c(OC)c1

MAR-TRE-a9136c7b-9
0.345

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

MAR-TRE-799db12b-27
0.342

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

MAR-TRE-8190bb11-24
0.338

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

MAR-TRE-8190bb11-85
0.338

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

MAR-TRE-4f781e27-99
0.338

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O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-31
0.338

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O=C(NCC(=O)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-4f781e27-96
0.333

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

MAR-TRE-66ac689e-37
0.333

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N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-19
0.333

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O=C(O)Cc1nnc(NC(=O)c2cncnc2)s1

MAR-TRE-e82e6c98-27
0.333

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COCc1nc2cc(NC(=O)c3cncnc3)ccc2o1

MAR-TRE-e82e6c98-38
0.333

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O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1

MAR-TRE-799db12b-2
0.333

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O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cncnc1

MAR-TRE-66ac689e-10
0.333

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O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-50
0.333

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

MAR-TRE-8190bb11-4
0.333

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1Br

MAR-TRE-4f781e27-19
0.333

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Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-83
0.333

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O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2cncnc2)ccc1F

MAR-TRE-c317dd82-23
0.333

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O=C(Nc1ccccc1CN1C(=O)CNC1=O)c1cncnc1

MAR-TRE-66ac689e-24
0.333

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O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1cncnc1

MAR-TRE-4f781e27-2
0.329

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

MAR-TRE-9d18ae8c-52
0.329

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O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-7
0.329

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COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.329

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O=C(Nc1ccccc1Cc1cccnc1)c1cncnc1

MAR-TRE-9d18ae8c-35
0.329

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

MAR-TRE-9d18ae8c-53
0.329

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

MAR-TRE-799db12b-84
0.329

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

MAR-TRE-8190bb11-51
0.329

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O=C(CNC(=O)c1cncnc1)Nc1cccc(Br)c1

MAR-TRE-4f781e27-43
0.329

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

MAR-TRE-e82e6c98-54
0.329

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

MAR-TRE-8190bb11-13
0.329

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O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cncnc1

MAR-TRE-799db12b-25
0.325

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O=C(Nc1cccc(CN2CCCS2(=O)=O)c1)c1cncnc1

MAR-TRE-799db12b-40
0.325

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O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-7
0.325

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

MAR-TRE-799db12b-16
0.325

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O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.325

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Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-11
0.321

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Nc1ccccc1Cc1ccccc1NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-69
0.321

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O=C(NCc1c(O)ccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-74
0.321

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O=C(NCC(O)Cc1ccc(Cl)cc1)c1cncnc1

MAR-TRE-4f781e27-84
0.320

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

MAR-TRE-9d18ae8c-87
0.320

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

MAR-TRE-799db12b-35
0.320

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

MAR-TRE-9d18ae8c-89
0.320

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O=C(CNC(=O)c1cncnc1)Nc1ccc2c[nH]nc2c1

MAR-TRE-a9136c7b-51
0.317

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O=C(Nc1cnn(CCN2CCNC2=O)c1)c1cncnc1

MAR-TRE-be9ff7d2-46
0.317

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.317

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O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1cncnc1

MAR-TRE-799db12b-3
0.317

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CN(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-24
0.317

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

MAR-TRE-66ac689e-89
0.317

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O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.317

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

MAR-TRE-799db12b-33
0.317

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

MAR-TRE-92684b97-67
0.317

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

MAR-TRE-9d18ae8c-54
0.317

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

MAR-TRE-92684b97-75
0.316

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N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O

MAR-TRE-4f781e27-98
0.315

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

MAR-TRE-66ac689e-62
0.315

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CS(=O)(=O)c1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-56
0.314

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COc1cccc(Cn2nccc2NC(=O)c2cncnc2)c1OC

MAR-TRE-a9136c7b-10
0.314

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Discussion:

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