Molecule Details

MAR-TRE-a9136c7b-7 View Submission
O=C(NCC1(c2n[nH]c(C3CC3)n2)CCOCC1)c1cncnc1
Molecular Properties
SMILES:
O=C(NCC1(c2n[nH]c(C3CC3)n2)CCOCC1)c1cncnc1
MW: 328.16
Fraction sp3: 0.56
HBA: 6
HBD: 2
Rotatable Bonds: 5
TPSA: 105.68
cLogP: 0.95
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAR-TRE-c317dd82-37
0.671

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

MAR-TRE-c317dd82-25
0.653

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

MAR-TRE-c317dd82-12
0.636

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

MAR-TRE-c317dd82-86
0.587

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

MAR-TRE-be9ff7d2-91
0.500

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

MAR-TRE-c317dd82-47
0.477

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O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cncnc1

MAR-TRE-4f781e27-53
0.438

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CC(=O)N1CCC(c2nc(CNC(=O)c3cncnc3)n[nH]2)CC1

MAR-TRE-be9ff7d2-99
0.420

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

MAR-TRE-be9ff7d2-54
0.402

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

MAR-TRE-92684b97-52
0.400

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O=C(NCCC1CCC2(CCOCC2)CO1)c1cncnc1

MAR-TRE-8190bb11-39
0.378

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CN(C)CC1CCOC1c1nc(CNC(=O)c2cncnc2)n[nH]1

MAR-TRE-c317dd82-49
0.371

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

MAR-TRE-a9136c7b-97
0.371

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O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.368

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O=C(NCC1CCC(c2nc(C3CC3)n[nH]2)O1)c1cncnc1

MAR-TRE-a9136c7b-85
0.362

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COCC1CCOC1c1nc(CNC(=O)c2cncnc2)n[nH]1

MAR-TRE-c317dd82-32
0.361

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

MAR-TRE-c317dd82-31
0.354

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CCc1n[nH]c(C2CCC(CNC(=O)c3cncnc3)O2)n1

MAR-TRE-c317dd82-50
0.351

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

MAR-TRE-92684b97-14
0.348

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Cc1n[nH]c(C2CCC(CNC(=O)c3cncnc3)O2)n1

MAR-TRE-be9ff7d2-51
0.348

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

MAR-TRE-9d18ae8c-13
0.348

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

MAR-TRE-4f781e27-22
0.345

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O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.344

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O=C(NCc1nnc(C2CCOC2)[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-81
0.341

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O=C(NC1(c2ncccn2)CCOC1)c1cncnc1

MAR-TRE-e82e6c98-83
0.337

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O=C(NCc1cn(C2CCOC2)nn1)c1cncnc1

MAR-TRE-be9ff7d2-60
0.337

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O=C(NCC1CN(C2CC2)C(=O)O1)c1cncnc1

MAR-TRE-e82e6c98-48
0.333

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

MAR-TRE-9d18ae8c-66
0.333

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

MAR-TRE-c317dd82-62
0.330

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

MAR-TRE-be9ff7d2-2
0.326

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

MAR-TRE-be9ff7d2-70
0.326

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

MAR-TRE-be9ff7d2-66
0.326

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

MAR-TRE-799db12b-64
0.323

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

MAR-TRE-e82e6c98-36
0.323

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.323

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

MAR-TRE-e82e6c98-40
0.323

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

MAR-TRE-4f781e27-76
0.322

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

MAR-TRE-e82e6c98-56
0.322

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

MAR-TRE-8190bb11-2
0.320

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)n[nH]1

MAR-TRE-8190bb11-80
0.319

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

MAR-TRE-799db12b-54
0.319

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O=C(O)CC1COCCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-69
0.318

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O=C(NCC1CCC(c2ncn[nH]2)O1)c1cncnc1

MAR-TRE-e82e6c98-61
0.315

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O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1

MAR-TRE-799db12b-57
0.312

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.312

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

MAR-TRE-e82e6c98-66
0.311

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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=C1NC(=O)C2(CCC(NC(=O)c3cncnc3)CC2)N1

MAR-TRE-c317dd82-8
0.310

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

MAR-TRE-e82e6c98-55
0.310

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CCN1CCOC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-e82e6c98-4
0.310

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CCC1CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-76
0.306

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O=C(NCc1cccc(NS(=O)(=O)C2CC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-36
0.305

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O=C(NCc1nc2c(c(=O)[nH]1)COCC2)c1cncnc1

MAR-TRE-e82e6c98-6
0.305

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

MAR-TRE-8190bb11-20
0.304

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CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-6
0.304

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O=C(NC1(c2nnn[nH]2)CCOC1)c1cncnc1

MAR-TRE-be9ff7d2-76
0.303

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O=C1CCCCC(c2n[nH]c(CNC(=O)c3cncnc3)n2)N1

MAR-TRE-8190bb11-9
0.303

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CCN1CCOC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-e82e6c98-3
0.303

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O=C(NC1(C(=O)O)CCS(=O)(=O)C1)c1cncnc1

MAR-TRE-c317dd82-68
0.301

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.301

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O=C(NCC1CCn2ncc(C(=O)O)c2C1)c1cncnc1

MAR-TRE-be9ff7d2-14
0.301

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

MAR-TRE-c317dd82-67
0.300

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

MAR-TRE-be9ff7d2-19
0.300

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N#CC1(NC(=O)c2cncnc2)CCC2(CC1)OCCO2

MAR-TRE-c317dd82-53
0.299

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O=C(NCC1CCC(c2nc[nH]n2)O1)c1cncnc1

MAR-TRE-e82e6c98-2
0.298

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

MAR-TRE-66ac689e-67
0.298

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.298

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Cc1noc(C(NC(=O)c2cncnc2)C2CCOCC2)n1

MAR-TRE-be9ff7d2-29
0.298

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

MAR-TRE-799db12b-4
0.297

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O=C(NCCc1nnc2c(=O)n(C3CC3)ccn12)c1cncnc1

MAR-TRE-e82e6c98-85
0.296

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

MAR-TRE-799db12b-59
0.295

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

MAR-TRE-8190bb11-24
0.294

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

MAR-TRE-8190bb11-33
0.293

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

MAR-TRE-92684b97-19
0.293

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

MAR-TRE-e82e6c98-34
0.293

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

MAR-TRE-e82e6c98-79
0.293

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O=C(NC1COCC1c1nnc[nH]1)c1cncnc1

MAR-TRE-c317dd82-77
0.293

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.292

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CC(=O)N1CC(CNC(=O)c2cncnc2)OC2COCC21

MAR-TRE-c317dd82-33
0.292

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.289

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Cc1nc(C2(NC(=O)c3cncnc3)CCCCC2)no1

MAR-TRE-92684b97-95
0.289

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.289

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

MAR-TRE-8190bb11-83
0.289

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

MAR-TRE-4f781e27-85
0.287

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O=C(NS(=O)(=O)CC1CCNCC1)c1cncnc1

MAR-TRE-4f781e27-41
0.287

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

MAR-TRE-e82e6c98-47
0.287

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

MAR-TRE-66ac689e-5
0.287

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

MAR-TRE-4f781e27-7
0.287

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1

MAR-TRE-be9ff7d2-35
0.287

View
O=C(NCc1nnc2n1CC(C(=O)O)C2)c1cncnc1

MAR-TRE-e82e6c98-8
0.287

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

MAR-TRE-be9ff7d2-5
0.287

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CN(C)c1nnc(C2CC(O)C(CNC(=O)c3cncnc3)C2)[nH]1

MAR-TRE-799db12b-13
0.286

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

MAR-TRE-be9ff7d2-95
0.286

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O=C(NC1COCC1c1nc(C2CC2)no1)c1cncnc1

MAR-TRE-799db12b-71
0.286

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O=C(NCC1CN(c2ncnc3[nH]cnc23)CCO1)c1cncnc1

MAR-TRE-c317dd82-29
0.286

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COC(=O)CC1(NC(=O)c2cncnc2)CCCOC1

MAR-TRE-e82e6c98-1
0.286

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

MAR-TRE-a9136c7b-27
0.286

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 16 Jul 2020 22:12:45 +0000