Molecule Details

MAR-TRE-8190bb11-7 View Submission
O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1
Molecular Properties
SMILES:
O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1
MW: 326.14
Fraction sp3: 0.29
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 84.42
cLogP: 1.13
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAR-TRE-799db12b-17
0.618

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

MAR-TRE-c317dd82-7
0.519

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

MAR-TRE-4f781e27-12
0.514

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O=C(Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-45
0.494

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O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cncnc1

MAR-TRE-c317dd82-13
0.487

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

MAR-TRE-66ac689e-51
0.461

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

MAR-TRE-9d18ae8c-58
0.461

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

MAR-TRE-4f781e27-67
0.457

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

MAR-TRE-4f781e27-31
0.447

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COCCOCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-88
0.446

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O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-799db12b-34
0.444

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

MAR-TRE-9d18ae8c-29
0.436

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

MAR-TRE-8190bb11-69
0.429

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

MAR-TRE-c317dd82-23
0.425

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

MAR-TRE-c317dd82-96
0.419

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

MAR-TRE-be9ff7d2-16
0.416

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cncnc1

MAR-TRE-a9136c7b-65
0.410

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

MAR-TRE-8190bb11-65
0.408

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-100
0.405

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

MAR-TRE-66ac689e-61
0.402

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

MAR-TRE-66ac689e-2
0.400

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O=C(Nc1ccc(Cc2nnc3ncccn23)cc1)c1cncnc1

MAR-TRE-4f781e27-1
0.391

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O=C(c1ccc(-c2cncnc2)o1)N1CCOCC1

MAR-TRE-dab8f6ea-29
0.390

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

MAR-TRE-9d18ae8c-15
0.390

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

MAR-TRE-a9136c7b-89
0.386

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

MAR-TRE-799db12b-93
0.376

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

MAR-TRE-a9136c7b-11
0.370

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.369

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O=C(Nc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)c1cncnc1

MAR-TRE-a9136c7b-16
0.366

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O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.365

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

MAR-TRE-799db12b-64
0.364

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COC(=O)c1sc(NC(=O)c2cncnc2)c(C(=O)OC)c1CN1CCOCC1

MAR-TRE-c317dd82-27
0.359

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O=C(O)CCC(CN1CCOCC1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-52
0.357

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)c1cncnc1

MAR-TRE-a9136c7b-38
0.357

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.356

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

MAR-TRE-a9136c7b-17
0.356

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.346

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

MAR-TRE-66ac689e-21
0.341

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

MAR-TRE-799db12b-40
0.341

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

MAR-TRE-92684b97-25
0.341

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

MAR-TRE-66ac689e-34
0.337

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

MAR-TRE-66ac689e-31
0.337

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O=C(Nc1ccccc1CN1CCNC1=O)c1cncnc1

MAR-TRE-66ac689e-40
0.337

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O=C(Nc1cccnc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-36
0.337

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CC1COCCN1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-73
0.333

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

MAR-TRE-be9ff7d2-46
0.333

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COCc1nc2cc(NC(=O)c3cncnc3)ccc2o1

MAR-TRE-e82e6c98-38
0.333

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

MAR-TRE-a9136c7b-64
0.333

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

MAR-TRE-799db12b-26
0.333

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

MAR-TRE-66ac689e-24
0.333

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

MAR-TRE-c317dd82-22
0.330

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

MAR-TRE-a9136c7b-9
0.330

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

MAR-TRE-c317dd82-56
0.330

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O=C(Nc1cccc(N2CCCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-57
0.330

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

MAR-TRE-4f781e27-85
0.329

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

MAR-TRE-92684b97-78
0.329

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.329

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CCOC(=O)c1c(NC(=O)c2cncnc2)sc(C(=O)N(C)C)c1CN1CCOCC1

MAR-TRE-c317dd82-10
0.327

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

MAR-TRE-66ac689e-30
0.325

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

MAR-TRE-e82e6c98-80
0.325

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

MAR-TRE-e82e6c98-55
0.321

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

MAR-TRE-4f781e27-49
0.321

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O=C(Nc1ccccc1Cc1ccc(O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-14
0.318

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

MAR-TRE-4f781e27-98
0.316

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

MAR-TRE-c317dd82-16
0.315

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O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.315

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

MAR-TRE-92684b97-55
0.314

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.313

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.313

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

MAR-TRE-799db12b-25
0.311

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O=C(NS(=O)(=O)c1ccc(NC(=O)C2CCNCC2)cc1)c1cncnc1

MAR-TRE-a9136c7b-99
0.311

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

MAR-TRE-c317dd82-90
0.310

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

MAR-TRE-e82e6c98-1
0.310

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

MAR-TRE-c317dd82-91
0.310

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

MAR-TRE-c317dd82-53
0.309

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O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cncnc1

MAR-TRE-a9136c7b-76
0.308

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O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.308

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

MAR-TRE-799db12b-37
0.308

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-32
0.307

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

MAR-TRE-799db12b-52
0.307

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O=C(NS(=O)(=O)c1cnn2c1OCCC2)c1cncnc1

MAR-TRE-e82e6c98-90
0.307

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O=C(Nc1cccc(N2C(=O)CCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-42
0.307

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

MAR-TRE-66ac689e-76
0.307

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O=C(NCc1ccc2c(c1)COCC2)c1cncnc1

MAR-TRE-4f781e27-88
0.307

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.307

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-3e4e6814-34
0.307

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

MAR-TRE-92684b97-22
0.306

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

MAR-TRE-66ac689e-26
0.306

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

MAR-TRE-e82e6c98-50
0.306

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.306

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Nc1ccccc1Cc1ccccc1NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-69
0.306

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

MAR-TRE-9d18ae8c-87
0.305

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

MAR-TRE-66ac689e-54
0.304

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O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cncnc1

MAR-TRE-799db12b-14
0.304

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

MAR-TRE-8190bb11-24
0.304

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

MAR-TRE-66ac689e-89
0.303

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

MAR-TRE-8190bb11-4
0.303

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

MAR-TRE-66ac689e-25
0.303

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

MAR-TRE-c317dd82-86
0.302

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

MAR-TRE-e82e6c98-56
0.302

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 21 Jul 2020 16:47:39 +0000