Molecule Details

MAR-TRE-9d18ae8c-42 View Submission
CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)c2ccccc21
Molecular Properties
SMILES:
CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)c2ccccc21
MW: 325.14
Fraction sp3: 0.33
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 92.18
cLogP: 2.26
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NC1(C(=O)O)CCCCc2ccccc21)c1cncnc1

MAR-TRE-9d18ae8c-27
0.521

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O=C(NC1(C(=O)O)CCc2c1ccc(F)c2Br)c1cncnc1

MAR-TRE-92684b97-31
0.459

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O=C(NC1(c2ccccc2)CCNC1)c1cncnc1

MAR-TRE-4f781e27-21
0.429

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COc1ccc2c(c1)CCCC2(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-92684b97-4
0.425

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

MAR-TRE-9d18ae8c-96
0.424

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CC1(NC(=O)c2cncnc2)CCOc2ccccc21

MAR-TRE-66ac689e-55
0.421

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CC1CCC(CO)(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-9d18ae8c-32
0.418

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O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-39
0.412

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O=C(NC1(CO)CCCc2ccccc21)c1cncnc1

MAR-TRE-9d18ae8c-68
0.397

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

MAR-TRE-9d18ae8c-95
0.394

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O=C(NC1(CO)CCOc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-90
0.392

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.392

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

MAR-TRE-c317dd82-68
0.391

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

MAR-TRE-66ac689e-83
0.390

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O=C(NC1(CO)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-61
0.386

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

MAR-TRE-8190bb11-62
0.384

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COC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-9d18ae8c-72
0.375

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

MAR-TRE-9d18ae8c-76
0.375

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)C1)c1cncnc1

MAR-TRE-66ac689e-7
0.375

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O=C(NC1(C(=O)O)Cc2ccc(Br)cc2C1)c1cncnc1

MAR-TRE-9d18ae8c-33
0.368

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CC12CC3(C)CC(NC(=O)c4cncnc4)(C1)CC(C(=O)O)(C2)C3

MAR-TRE-9d18ae8c-71
0.365

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

MAR-TRE-a9136c7b-27
0.357

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

MAR-TRE-8190bb11-36
0.351

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CCOC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-92684b97-76
0.351

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O=C(NCCC1(O)C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-35
0.350

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

MAR-TRE-4f781e27-32
0.347

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

MAR-TRE-c317dd82-62
0.346

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COc1cccc(CC2(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-4f781e27-35
0.346

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COC(=O)C1(NC(=O)c2cncnc2)CCS(=O)(=O)CC1

MAR-TRE-e82e6c98-41
0.342

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1

MAR-TRE-8190bb11-46
0.341

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COc1ccc2c(c1)C(CO)(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-73
0.341

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O=C(NC1(c2ncccn2)CCOC1)c1cncnc1

MAR-TRE-e82e6c98-83
0.338

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

MAR-TRE-92684b97-19
0.338

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

MAR-TRE-8190bb11-20
0.333

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

MAR-TRE-92684b97-95
0.333

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

MAR-TRE-799db12b-54
0.333

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

MAR-TRE-4f781e27-74
0.333

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

MAR-TRE-66ac689e-5
0.329

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CC(C(=O)O)c1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-25
0.329

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

MAR-TRE-66ac689e-70
0.329

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

MAR-TRE-66ac689e-23
0.329

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O=C(NC(C(=O)O)c1cccc(I)c1)c1cncnc1

MAR-TRE-92684b97-17
0.329

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.329

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

MAR-TRE-66ac689e-34
0.325

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

MAR-TRE-be9ff7d2-66
0.325

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

MAR-TRE-e82e6c98-66
0.325

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O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.325

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

MAR-TRE-e82e6c98-55
0.325

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.325

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O=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1cncnc1

MAR-TRE-9d18ae8c-31
0.325

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

MAR-TRE-66ac689e-75
0.324

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

MAR-TRE-4f781e27-49
0.324

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

MAR-TRE-4f781e27-78
0.324

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

MAR-TRE-8190bb11-91
0.324

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COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-92684b97-77
0.321

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.321

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Cn1nccc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-30
0.320

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

MAR-TRE-c317dd82-21
0.319

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

MAR-TRE-92684b97-14
0.317

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

MAR-TRE-66ac689e-43
0.317

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CC1(c2cccc(NC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-8
0.317

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.316

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

MAR-TRE-be9ff7d2-76
0.316

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

MAR-TRE-92684b97-50
0.316

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

MAR-TRE-92684b97-52
0.316

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N#CC(NC(=O)c1cncnc1)c1c(Cl)cccc1Cl

MAR-TRE-799db12b-91
0.316

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

MAR-TRE-92684b97-27
0.316

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

MAR-TRE-799db12b-16
0.313

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O=C(NC(Cc1nnc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-4f781e27-4
0.313

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

MAR-TRE-be9ff7d2-79
0.313

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

MAR-TRE-66ac689e-93
0.312

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

MAR-TRE-4f781e27-28
0.312

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

MAR-TRE-e82e6c98-1
0.312

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COC(=O)C(NC(=O)c1cncnc1)c1cccc(I)c1

MAR-TRE-4f781e27-14
0.312

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

MAR-TRE-c317dd82-53
0.312

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

MAR-TRE-66ac689e-14
0.312

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

MAR-TRE-8190bb11-48
0.312

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O=C(NC(C(=O)Nc1cc[nH]n1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-26
0.310

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

MAR-TRE-9d18ae8c-98
0.310

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COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.310

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COC(=O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-8190bb11-10
0.309

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O=C(NC1COCC1C(=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-41
0.309

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.309

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CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.309

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COc1cccc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-98
0.309

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

MAR-TRE-9d18ae8c-64
0.308

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

MAR-TRE-9d18ae8c-78
0.308

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N#CC(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-92684b97-99
0.308

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

MAR-TRE-e82e6c98-70
0.307

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O=C(NC(C(=O)O)c1c(Cl)cccc1Cl)c1cncnc1

MAR-TRE-799db12b-95
0.307

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.305

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O=C(NC(C(=O)O)c1cccc(Cl)c1Cl)c1cncnc1

MAR-TRE-799db12b-23
0.304

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COC(=O)C(CC1OCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-71
0.304

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COc1cccc(C(CNC(=O)c2cncnc2)N2CCCC2)c1

MAR-TRE-a9136c7b-5
0.303

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COc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-92684b97-12
0.303

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

MAR-TRE-9d18ae8c-59
0.303

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

MAR-TRE-be9ff7d2-65
0.303

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-47
0.302

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.302

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

MAR-TRE-9d18ae8c-13
0.302

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Discussion:

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