Molecule Details

MAR-TRE-4f781e27-53 View Submission
O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cncnc1
Molecular Properties
SMILES:
O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cncnc1
MW: 341.14
Fraction sp3: 0.39
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 82.57
cLogP: 1.68
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NCC1(c2ccc3c(c2)OCO3)CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-66
0.778

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Cc1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1

MAR-TRE-c317dd82-37
0.488

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O=C(NCC1(c2nc[nH]n2)CCOCC1)c1cncnc1

MAR-TRE-c317dd82-86
0.487

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CCc1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1

MAR-TRE-c317dd82-25
0.476

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CC(C)c1nc(C2(CNC(=O)c3cncnc3)CCOCC2)n[nH]1

MAR-TRE-c317dd82-12
0.448

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CC(C)(C)c1n[nH]c(C2(CNC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-91
0.448

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

MAR-TRE-92684b97-14
0.446

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O=C(NCC1(c2n[nH]c(C3CC3)n2)CCOCC1)c1cncnc1

MAR-TRE-a9136c7b-7
0.438

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COCc1n[nH]c(C2(CNC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-c317dd82-47
0.429

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

MAR-TRE-9d18ae8c-13
0.425

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CN(C)S(=O)(=O)NCC1(CNC(=O)c2cncnc2)CCOCC1

MAR-TRE-be9ff7d2-54
0.419

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O=C(O)CC(NC(=O)c1cncnc1)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-71
0.409

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

MAR-TRE-8190bb11-17
0.409

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CC(NC(=O)c1cncnc1)C(O)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-62
0.402

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O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cncnc1

MAR-TRE-92684b97-22
0.378

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O=C(CCl)NCC1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-6a44bbf2-6
0.368

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CC(C)CC[C@]1(c2ccc3c(c2)OCO3)CCCOC1

JOH-IMS-0f19a540-9
0.364

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O=C(NCCC1CCC2(CCOCC2)CO1)c1cncnc1

MAR-TRE-8190bb11-39
0.363

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CC(=O)NCc1cn(CC2(CNC(=O)c3cncnc3)CCOCC2)nn1

MAR-TRE-c317dd82-31
0.354

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O=C(NCC1(F)CCC(C(=O)O)CC1)c1cncnc1

MAR-TRE-92684b97-52
0.349

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O=C(NC1(c2cccc(F)c2)CCOCC1)c1cncnc1

MAR-TRE-799db12b-54
0.348

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O=C(NC1(c2cccc(Br)c2)CCOCC1)c1cncnc1

MAR-TRE-8190bb11-20
0.348

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O=C(Cc1ccc(F)c(F)c1)NCC1(c2ccc(Cl)c(Cl)c2)CCOCC1

JUL-TUD-06b2044f-118
0.347

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CS(=O)(=O)c1ccc(C2(NC(=O)c3cncnc3)CCOC2)cc1

MAR-TRE-66ac689e-5
0.344

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O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)c1cncnc1

MAR-TRE-a9136c7b-37
0.344

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

MAR-TRE-4f781e27-49
0.341

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O=C(NCc1ccc2c(c1)COCC2)c1cncnc1

MAR-TRE-4f781e27-88
0.341

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.337

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O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.337

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O=C1COc2cccc(CNC(=O)c3cncnc3)c2N1

MAR-TRE-799db12b-59
0.337

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cncnc1

MAR-TRE-a9136c7b-17
0.330

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CCc1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-79
0.330

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O=C(NC1(c2nc(C3CC3)no2)CCOCC1)c1cncnc1

MAR-TRE-a9136c7b-97
0.326

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O=C(NC(C(=O)N1CCOCC1)c1ccccc1)c1cncnc1

MAR-TRE-66ac689e-61
0.326

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O=C(NCC1CS(=O)(=O)c2ccccc2O1)c1cncnc1

MAR-TRE-66ac689e-67
0.326

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Cc1cc(C2(NC(=O)c3cncnc3)CCOCC2)on1

MAR-TRE-e82e6c98-66
0.326

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1

MAR-TRE-799db12b-64
0.323

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O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cncnc1

MAR-TRE-799db12b-53
0.322

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CSc1ccc(C2(NC(=O)c3cncnc3)CCOC2)cc1

MAR-TRE-92684b97-19
0.322

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O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.319

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COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.319

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.318

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O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.315

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CC(C)c1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-c317dd82-62
0.315

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O=C(NS(=O)(=O)c1cc2c(cc1Cl)OCCO2)c1cncnc1

MAR-TRE-c317dd82-100
0.315

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

MAR-TRE-4f781e27-22
0.315

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O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-42
0.314

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CN(C)C(=O)c1nn(C2CCOCC2)cc1CNC(=O)c1cncnc1

MAR-TRE-c317dd82-67
0.313

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COc1cccc(C2(NC(=O)c3cncnc3)CCOCC2)c1F

MAR-TRE-a9136c7b-27
0.312

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COCc1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-2
0.312

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.312

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.312

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O=C(NCC1(OCCO)CCS(=O)(=O)C1)c1cncnc1

MAR-TRE-be9ff7d2-70
0.311

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Cc1csc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-66
0.311

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COC(=O)CC1(NC(=O)c2cncnc2)CCOC1

MAR-TRE-e82e6c98-55
0.310

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

MAR-TRE-4f781e27-84
0.310

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

MAR-TRE-be9ff7d2-41
0.310

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

MAR-TRE-66ac689e-19
0.309

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CC(C)C(NC(=O)c1cncnc1)c1ccc2c(c1)OCCCO2

MAR-TRE-a9136c7b-74
0.309

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O=C(NCc1cc(Br)cc2c1OCC2)c1cncnc1

MAR-TRE-4f781e27-75
0.309

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O=C1NC(=O)C2(CCOC(CNC(=O)c3cncnc3)C2)N1

MAR-TRE-e82e6c98-36
0.309

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COC(=O)C(CNC(=O)c1cncnc1)C1CCOC1

MAR-TRE-e82e6c98-56
0.308

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O=C(NS(=O)(=O)c1ccc2c(c1)CCCO2)c1cncnc1

MAR-TRE-92684b97-23
0.305

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

MAR-TRE-9d18ae8c-52
0.305

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CC1(NC(=O)c2cncnc2)CCOc2ccccc21

MAR-TRE-66ac689e-55
0.304

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O=C1Cc2cc(CNC(=O)c3cncnc3)ccc2N1

MAR-TRE-4f781e27-92
0.304

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.304

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CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-be9ff7d2-16
0.303

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O=C(NC1(c2ccccc2)CCNC1)c1cncnc1

MAR-TRE-4f781e27-21
0.302

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CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-4f781e27-67
0.302

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O=C(NCc1nc(-c2cccc(O)c2)no1)c1cncnc1

MAR-TRE-8190bb11-83
0.302

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

MAR-TRE-92684b97-78
0.301

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

MAR-TRE-8190bb11-7
0.301

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COC(=O)Cc1cc2c(cc1NC(=O)c1cncnc1)OCCO2

MAR-TRE-c317dd82-90
0.301

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CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cncnc2)s1

MAR-TRE-a9136c7b-54
0.300

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

MAR-TRE-799db12b-94
0.300

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O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1

MAR-TRE-4f781e27-28
0.300

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

MAR-TRE-66ac689e-12
0.300

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

MAR-TRE-be9ff7d2-5
0.300

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O=C(NCC(O)c1cc(Cl)c2c(c1)OCCO2)c1cncnc1

MAR-TRE-be9ff7d2-57
0.299

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

MAR-TRE-be9ff7d2-95
0.299

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

MAR-TRE-66ac689e-34
0.298

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O=C(NC1(CO)CCOc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-90
0.298

View
O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-4
0.297

View
O=C(NCc1cccc(N2CCOC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-54
0.296

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COc1cc(OC)c2c(c1)OCCC2NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-62
0.296

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

MAR-TRE-799db12b-35
0.295

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

MAR-TRE-4f781e27-99
0.295

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.295

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CC1OCC2(CCC(CNC(=O)c3cncnc3)O2)C1C

MAR-TRE-e82e6c98-40
0.295

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

MAR-TRE-799db12b-24
0.295

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Cc1nc(C(NC(=O)c2cncnc2)c2ccc3c(c2)OCCO3)no1

MAR-TRE-a9136c7b-21
0.294

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O=C(NCC1CCC(CN2C(=O)NC3(CCOC3)C2=O)CC1)c1cncnc1

MAR-TRE-8190bb11-2
0.294

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

MAR-TRE-8190bb11-24
0.294

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C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.294

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Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCNC(=O)c1cncnc1

MAR-TRE-c317dd82-22
0.294

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.293

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COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O

MAR-TRE-4f781e27-58
0.293

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O=C1NC(=O)C2(CCCC2CNC(=O)c2cncnc2)N1

MAR-TRE-4f781e27-76
0.293

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O=C(NCC1=CS(=O)(=O)c2ccccc21)c1cncnc1

MAR-TRE-92684b97-44
0.293

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Discussion:

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