Molecule Details

MAR-TRE-9d18ae8c-38 View Submission
O=C(NC1CCCc2c1cnn2C1CCCC1)c1cncnc1
Molecular Properties
SMILES:
O=C(NC1CCCc2c1cnn2C1CCCC1)c1cncnc1
MW: 311.17
Fraction sp3: 0.53
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 72.7
cLogP: 2.6
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NC1CCc2cc(C(=O)O)c(C(=O)O)cc21)c1cncnc1

MAR-TRE-92684b97-7
0.423

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O=C(O)c1cc(C(=O)O)c2c(c1)C(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-20
0.400

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COc1cc2c(cc1F)CCC2NC(=O)c1cncnc1

MAR-TRE-4f781e27-18
0.372

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

MAR-TRE-c317dd82-14
0.360

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CS(=O)(=O)N1CCCC(NC(=O)c2cncnc2)C1

MAR-TRE-be9ff7d2-42
0.358

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CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-57
0.355

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O=C(NC1CC2(CCCC2)Oc2ccc(Cl)cc21)c1cncnc1

MAR-TRE-8190bb11-75
0.352

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O=C(NS(=O)(=O)c1cnn(C2CCCC2)c1)c1cncnc1

MAR-TRE-4f781e27-90
0.349

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O=C(NC1CCN(c2ccc(Cl)cc2F)C1=O)c1cncnc1

MAR-TRE-e82e6c98-33
0.348

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CN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-39
0.337

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O=C(O)c1ccnc(N2CCC(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-c317dd82-80
0.333

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Cc1n[nH]c(CN2CCC(NC(=O)c3cncnc3)C2=O)n1

MAR-TRE-be9ff7d2-53
0.333

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O=C(NC1CCCN(CCc2nnc[nH]2)C1=O)c1cncnc1

MAR-TRE-e82e6c98-21
0.330

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O=C(NC1CCCCC1NS(=O)(=O)C1CC1)c1cncnc1

MAR-TRE-9d18ae8c-93
0.329

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CCN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-62
0.322

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O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1

MAR-TRE-799db12b-29
0.321

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CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.321

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COc1ccc2c(c1)CC(C)CC2NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-90
0.318

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O=C(NC1CCOC2(CCS(=O)(=O)CC2)C1)c1cncnc1

MAR-TRE-e82e6c98-99
0.318

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

MAR-TRE-c317dd82-8
0.317

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

MAR-TRE-be9ff7d2-62
0.315

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CC(C)(C)OC(=O)C1CC(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-4f781e27-79
0.315

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.314

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

MAR-TRE-e82e6c98-65
0.310

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.310

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

MAR-TRE-be9ff7d2-69
0.310

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.310

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O=C(NC(=O)C1CCC(C(=O)O)O1)c1cncnc1

MAR-TRE-be9ff7d2-74
0.304

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

MAR-TRE-a9136c7b-89
0.303

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O=C(NCc1nnc2n1CCCCC2)c1cncnc1

MAR-TRE-4f781e27-65
0.303

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

MAR-TRE-8190bb11-65
0.301

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O=C(O)c1ccc2c(c1)CC(NC(=O)c1cncnc1)C2

MAR-TRE-9d18ae8c-78
0.301

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

MAR-TRE-a9136c7b-64
0.300

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O=C(NC1COCC1n1cc(Br)cn1)c1cncnc1

MAR-TRE-e82e6c98-44
0.299

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

MAR-TRE-e82e6c98-56
0.299

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O=C(NC1CCCOC1c1cncc(F)c1)c1cncnc1

MAR-TRE-e82e6c98-53
0.297

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CC1(C)CCCC(NC(=O)c2cncnc2)(C(=O)O)C1

MAR-TRE-9d18ae8c-95
0.296

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CN1CC(NC(=O)c2cncnc2)C(c2cn(C)cn2)C1

MAR-TRE-e82e6c98-28
0.295

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CNC(=O)c1cnc2n1CCC(NC(=O)c1cncnc1)CC2

MAR-TRE-c317dd82-89
0.293

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

MAR-TRE-c317dd82-96
0.293

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O=C(NS(=O)(=O)c1cnn2c1CCCC2)c1cncnc1

MAR-TRE-66ac689e-78
0.292

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O=C(NCc1nn2c(c1C(=O)O)CCC2)c1cncnc1

MAR-TRE-e82e6c98-93
0.292

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CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.291

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CNC(=O)c1cc(CNC(=O)c2cncnc2)n2c1CCCC2

MAR-TRE-799db12b-11
0.290

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O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1

MAR-TRE-799db12b-57
0.290

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O=C(NC1COCC1c1nc(C2CC2)no1)c1cncnc1

MAR-TRE-799db12b-71
0.290

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O=C(NC(=O)N1CC(O)CC1C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-38
0.289

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Cc1c(C2CNCC2C(=O)NC(=O)c2cncnc2)cnn1C

MAR-TRE-c317dd82-15
0.289

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

MAR-TRE-c317dd82-44
0.289

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

MAR-TRE-be9ff7d2-81
0.289

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CC(C)c1ccc2c(c1)C(NC(=O)c1cncnc1)C(=O)N2

MAR-TRE-9d18ae8c-98
0.289

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O=C(NCc1ccc(N2CCCCC2CCO)nc1)c1cncnc1

MAR-TRE-8190bb11-99
0.289

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NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-94
0.287

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.287

View
O=C(NC1COCC1n1ccnn1)c1cncnc1

MAR-TRE-be9ff7d2-22
0.287

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COc1cncc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-86
0.287

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COC(=O)c1c(CNC(=O)c2cncnc2)nn2c1CCCC2

MAR-TRE-799db12b-98
0.287

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Cn1ccnc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-61
0.286

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CC(NC(=O)c1cncnc1)c1nnc2n1CCCCC2

MAR-TRE-4f781e27-38
0.286

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(C2CCCC2)n1

MAR-TRE-4f781e27-89
0.286

View
O=C(NC(=O)C1CCCN1C(=O)C1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-30
0.286

View
O=C(CN1CC(O)CC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-25
0.286

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Cc1cc(COC2CCC(NC(=O)c3cncnc3)CC2)on1

MAR-TRE-e82e6c98-78
0.286

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.284

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

MAR-TRE-4f781e27-76
0.284

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O=C(NCc1cn(C2CC2)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-e82e6c98-35
0.284

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O=C(NC1COCC1c1nnc[nH]1)c1cncnc1

MAR-TRE-c317dd82-77
0.284

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O=C(NS(=O)(=O)NC1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-98
0.284

View
Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.283

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

MAR-TRE-c317dd82-73
0.282

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COC(=O)C1CC(NC(=O)c2cncnc2)CS1(=O)=O

MAR-TRE-c317dd82-46
0.282

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CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1

MAR-TRE-c317dd82-82
0.282

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

MAR-TRE-9d18ae8c-96
0.282

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

MAR-TRE-8190bb11-9
0.281

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CC(C)(NC(=O)c1cncnc1)c1nnc2n1CCCC2

MAR-TRE-799db12b-70
0.281

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

MAR-TRE-9d18ae8c-76
0.280

View
Cc1noc(C)c1S(=O)(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-8
0.280

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

MAR-TRE-be9ff7d2-99
0.280

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

MAR-TRE-c317dd82-69
0.280

View
O=C(NS(=O)(=O)CC1CCCNC1)c1cncnc1

MAR-TRE-4f781e27-64
0.279

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

MAR-TRE-92684b97-95
0.279

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

MAR-TRE-e82e6c98-48
0.279

View
CNc1nccc(N2CC(NC(=O)c3cncnc3)C(OC)C2)n1

MAR-TRE-c317dd82-65
0.278

View
O=C(NC1CC(Cn2ccnc2)CC1O)c1cncnc1

MAR-TRE-be9ff7d2-30
0.278

View
O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.278

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

MAR-TRE-be9ff7d2-14
0.278

View
CN(C)S(=O)(=O)NC(CNC(=O)c1cncnc1)C1CCCC1

MAR-TRE-4f781e27-77
0.278

View
CC(NC(=O)c1cncnc1)c1nc(C2CCCC2)no1

MAR-TRE-92684b97-100
0.278

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

MAR-TRE-92684b97-52
0.277

View
CC(=O)N1CCC(S(=O)(=O)NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-88
0.277

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

MAR-TRE-4f781e27-41
0.277

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

MAR-TRE-c317dd82-91
0.276

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Cn1cc(C2CNCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-c317dd82-54
0.276

View
O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.275

View
COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.275

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

MAR-TRE-8190bb11-42
0.274

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CCC(NC(=O)c1cncnc1)c1nnc2n1CCCCC2

MAR-TRE-8190bb11-61
0.274

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CC(C)(C)c1cc(NC(=O)c2cncnc2)n(C2CCS(=O)(=O)C2)n1

MAR-TRE-c317dd82-58
0.274

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(F)c(F)c1

MAR-TRE-a9136c7b-2
0.274

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CCN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-86
0.274

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 22 Jul 2020 21:26:49 +0000