Molecule Details

MAR-TRE-e82e6c98-11 View Submission
Cc1nc(C(C)(CC(=O)O)NC(=O)c2cncnc2)cs1
Molecular Properties
SMILES:
Cc1nc(C(C)(CC(=O)O)NC(=O)c2cncnc2)cs1
MW: 306.08
Fraction sp3: 0.31
HBA: 6
HBD: 2
Rotatable Bonds: 5
TPSA: 105.07
cLogP: 1.36
Covalent Warhead: ✗
Covalent Fragment: ✗

COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccncc1

MAR-TRE-e82e6c98-9
0.444

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-799db12b-66
0.432

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-74
0.427

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-799db12b-90
0.412

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(F)c1

MAR-TRE-799db12b-75
0.400

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

MAR-TRE-66ac689e-23
0.397

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-66ac689e-14
0.378

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(O)cc1

MAR-TRE-66ac689e-75
0.375

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(Br)cc1

MAR-TRE-4f781e27-78
0.375

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-41
0.373

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Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O

MAR-TRE-e82e6c98-68
0.370

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Br

MAR-TRE-4f781e27-32
0.360

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O=C(O)Cc1csc(CNC(=O)c2cncnc2)n1

MAR-TRE-e82e6c98-23
0.355

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Cc1cc(=O)[nH]c(C(C)(C)NC(=O)c2cncnc2)n1

MAR-TRE-e82e6c98-39
0.355

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1

MAR-TRE-8190bb11-31
0.353

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(Cl)cc(Cl)c1

MAR-TRE-be9ff7d2-65
0.351

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CC(C)(C)c1nc(C(C)(C)NC(=O)c2cncnc2)no1

MAR-TRE-e82e6c98-15
0.351

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Cl

MAR-TRE-8190bb11-62
0.342

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CC(C)(C)OC(=O)C(C)(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-66ac689e-70
0.342

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

MAR-TRE-66ac689e-86
0.342

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

MAR-TRE-92684b97-83
0.342

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

MAR-TRE-9d18ae8c-21
0.338

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CCc1ccc(C(CC)(NC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-92684b97-26
0.338

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Cc1nc(CCCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-29
0.338

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CC(=O)NCc1nc(CNC(=O)c2cncnc2)cs1

MAR-TRE-be9ff7d2-1
0.333

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

MAR-TRE-66ac689e-18
0.333

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COc1cccc(CC(C)(C)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-58
0.333

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(Br)ccc1F

MAR-TRE-8190bb11-92
0.333

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CC(Sc1nc(CC(=O)O)cs1)C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-66
0.329

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

MAR-TRE-799db12b-70
0.329

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Cc1nc(CCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-75
0.329

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(Br)c1

MAR-TRE-4f781e27-74
0.329

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(F)c1

MAR-TRE-8190bb11-36
0.329

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

MAR-TRE-92684b97-56
0.329

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-86
0.325

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(F)ccc1F

MAR-TRE-c317dd82-76
0.325

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Cc1nc(C(C)C)sc1C(=O)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-98
0.325

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(Cl)c(Cl)c1

MAR-TRE-a9136c7b-81
0.325

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(F)cc1Br

MAR-TRE-8190bb11-22
0.325

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Cc1sc(C)c(C(=O)O)c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-74
0.325

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)cc1CC(=O)O

MAR-TRE-be9ff7d2-45
0.321

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

MAR-TRE-8190bb11-85
0.320

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O=C(O)CC(NC(=O)c1cncnc1)c1ccncc1

MAR-TRE-e82e6c98-70
0.320

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CC(=O)NCc1ccc(-c2csc(NC(=O)c3cncnc3)n2)s1

MAR-TRE-a9136c7b-73
0.318

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

MAR-TRE-799db12b-50
0.317

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Cc1ncsc1CCCNC(=O)c1cncnc1

MAR-TRE-66ac689e-59
0.316

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

MAR-TRE-c317dd82-82
0.316

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

MAR-TRE-9d18ae8c-76
0.316

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

MAR-TRE-9d18ae8c-59
0.316

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

MAR-TRE-c317dd82-21
0.315

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Cc1cc(NCCNC(=O)c2cncnc2)n2ncnc2n1

MAR-TRE-c317dd82-26
0.314

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

MAR-TRE-c317dd82-6
0.313

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O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.313

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Cc1c(CC(NC(=O)c2cncnc2)C(=O)O)cnn1C

MAR-TRE-e82e6c98-100
0.312

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CC(C)(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-55
0.312

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Cc1c(S(=O)(=O)NC(=O)c2cncnc2)sc(C(=O)O)c1Cl

MAR-TRE-8190bb11-55
0.312

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

MAR-TRE-92684b97-78
0.311

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Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1

MAR-TRE-8190bb11-73
0.310

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COC(=O)Cn1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-e82e6c98-16
0.309

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Cc1sc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-4f781e27-72
0.308

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CC(CO)(Cn1cnc2ccccc21)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-45
0.307

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.307

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CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.306

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Cc1csc(C(NC(=O)c2cncnc2)C2CCNCC2)n1

MAR-TRE-c317dd82-71
0.306

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O=C(NCc1nc(-c2nn[nH]n2)cs1)c1cncnc1

MAR-TRE-be9ff7d2-34
0.305

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

MAR-TRE-be9ff7d2-66
0.305

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CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-e82e6c98-12
0.305

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.305

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Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-40
0.304

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-4f781e27-50
0.304

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O=C(O)Cc1ccccc1CS(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-73
0.304

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

MAR-TRE-8190bb11-24
0.303

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Cc1ccc(CNC(=O)c2cncnc2)c(-n2cncn2)n1

MAR-TRE-a9136c7b-100
0.302

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Cc1c(CNC(=O)c2cncnc2)oc2ccc(C(=O)O)cc12

MAR-TRE-92684b97-64
0.302

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

MAR-TRE-9d18ae8c-96
0.301

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CC(C)(O)c1coc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-89
0.300

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

MAR-TRE-e82e6c98-27
0.299

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CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.298

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COC(=O)C(C)(NC(=O)c1cncnc1)c1cc(F)ccc1F

MAR-TRE-be9ff7d2-28
0.298

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Cn1ccn2ncc(CNC(=O)c3cncnc3)c2c1=O

MAR-TRE-e82e6c98-60
0.298

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COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.298

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1I

MAR-TRE-4f781e27-40
0.296

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Cc1nccn1CC(C)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-43
0.296

View
Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.296

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

MAR-TRE-799db12b-47
0.296

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CC1(C)C(=O)NC(=O)N1CC(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-7
0.295

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

MAR-TRE-92684b97-66
0.295

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

MAR-TRE-e82e6c98-77
0.295

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

MAR-TRE-8190bb11-13
0.295

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O=C(NCc1c(F)ccc2[nH]cnc12)c1cncnc1

MAR-TRE-e82e6c98-18
0.294

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

MAR-TRE-66ac689e-21
0.294

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O=C(O)CNS(=O)(=O)c1c[nH]c(C(=O)NC(=O)c2cncnc2)c1

MAR-TRE-c317dd82-19
0.294

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

MAR-TRE-e82e6c98-93
0.294

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Cc1nc2ccccc2n(CCCNC(=O)c2cncnc2)c1=O

MAR-TRE-a9136c7b-23
0.293

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

MAR-TRE-a9136c7b-54
0.293

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

MAR-TRE-4f781e27-28
0.293

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-97
0.293

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

MAR-TRE-be9ff7d2-53
0.292

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O=C(O)CC1SC(NC(=O)c2cncnc2)=NC1=O

MAR-TRE-be9ff7d2-20
0.291

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Cc1nnc(O)c(CNC(=O)c2cncnc2)c1C

MAR-TRE-be9ff7d2-11
0.291

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 16 Jul 2020 21:52:44 +0000