Molecule Details

MAR-TRE-c317dd82-66 View Submission
CC(Sc1nc(CC(=O)O)cs1)C(=O)NC(=O)c1cncnc1
Molecular Properties
SMILES:
CC(Sc1nc(CC(=O)O)cs1)C(=O)NC(=O)c1cncnc1
MW: 352.03
Fraction sp3: 0.23
HBA: 8
HBD: 2
Rotatable Bonds: 6
TPSA: 122.14
cLogP: 1.0
Covalent Warhead: ✔️
Covalent Fragment: ✗

acyclic_imide

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

MAR-TRE-e82e6c98-23
0.429

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

MAR-TRE-c317dd82-21
0.392

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

MAR-TRE-e82e6c98-72
0.346

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

MAR-TRE-92684b97-66
0.333

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Cc1nc(C(C)(CC(=O)O)NC(=O)c2cncnc2)cs1

MAR-TRE-e82e6c98-11
0.329

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

MAR-TRE-be9ff7d2-1
0.321

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

MAR-TRE-e82e6c98-27
0.321

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

MAR-TRE-8190bb11-40
0.318

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

MAR-TRE-66ac689e-15
0.318

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

MAR-TRE-e82e6c98-7
0.317

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

MAR-TRE-9d18ae8c-71
0.313

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

MAR-TRE-9d18ae8c-59
0.305

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

MAR-TRE-e82e6c98-75
0.302

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O=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-9
0.300

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

MAR-TRE-92684b97-78
0.300

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

MAR-TRE-be9ff7d2-98
0.299

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

MAR-TRE-c317dd82-12
0.298

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

MAR-TRE-e82e6c98-80
0.298

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

MAR-TRE-92684b97-74
0.298

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

MAR-TRE-c317dd82-37
0.297

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.296

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

MAR-TRE-e82e6c98-29
0.295

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COc1ccc(CC(=S)NC(=O)c2cncnc2)cc1OC

MAR-TRE-8190bb11-49
0.295

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

MAR-TRE-9d18ae8c-73
0.294

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CC(NC(=O)c1cncnc1)c1nc(-c2cccnc2)cs1

MAR-TRE-a9136c7b-82
0.293

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

MAR-TRE-4f781e27-49
0.293

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Cn1cncc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-57
0.292

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Cc1nc2c(C(=O)NC(=O)c3cncnc3)cnn2c(C)c1CCC(=O)O

MAR-TRE-a9136c7b-18
0.292

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O=C(O)Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)s1

MAR-TRE-4f781e27-42
0.291

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CC1(c2ccc(C(=O)NC(=O)c3cncnc3)cc2)NC(=O)NC1=O

MAR-TRE-66ac689e-38
0.291

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

MAR-TRE-66ac689e-18
0.291

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COc1c(F)cc(CC(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-11
0.290

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O=C(CSc1ccccc1NC(=O)CCl)NC(=O)c1cncnc1

MAR-TRE-4f781e27-57
0.290

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

MAR-TRE-c317dd82-25
0.290

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O=C(NC(=S)CN1C(=O)CNC1=O)c1cncnc1

MAR-TRE-be9ff7d2-94
0.289

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

MAR-TRE-e82e6c98-68
0.289

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O=C(O)CCn1cc(C(=O)NC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-be9ff7d2-50
0.289

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

MAR-TRE-e82e6c98-100
0.287

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.287

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

MAR-TRE-92684b97-56
0.286

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Cc1nc2c(C(=O)NC(=O)c3cncnc3)ncn2c(C)c1CCC(=O)O

MAR-TRE-a9136c7b-50
0.286

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

MAR-TRE-799db12b-16
0.286

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

MAR-TRE-c317dd82-54
0.284

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

MAR-TRE-c317dd82-48
0.284

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

MAR-TRE-c317dd82-68
0.284

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

MAR-TRE-be9ff7d2-11
0.282

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

MAR-TRE-a9136c7b-73
0.281

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Cc1ncccc1NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-6
0.281

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

MAR-TRE-be9ff7d2-34
0.281

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

MAR-TRE-be9ff7d2-66
0.281

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

MAR-TRE-e82e6c98-12
0.281

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

MAR-TRE-be9ff7d2-45
0.281

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COCc1ncc(C(=O)O)c(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-15
0.281

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

MAR-TRE-be9ff7d2-74
0.280

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

MAR-TRE-9d18ae8c-21
0.279

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

MAR-TRE-be9ff7d2-25
0.279

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

MAR-TRE-799db12b-50
0.278

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

MAR-TRE-e82e6c98-70
0.277

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

MAR-TRE-c317dd82-16
0.277

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

MAR-TRE-799db12b-56
0.277

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COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-4f781e27-20
0.277

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.277

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CN(C)c1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-c317dd82-74
0.277

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N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-19
0.276

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

MAR-TRE-92684b97-77
0.276

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

MAR-TRE-e82e6c98-71
0.276

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

MAR-TRE-e82e6c98-9
0.276

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Cc1ncsc1CCCNC(=O)c1cncnc1

MAR-TRE-66ac689e-59
0.276

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.276

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CC(Cc1ccc(O)c(O)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-97
0.276

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

MAR-TRE-9d18ae8c-96
0.275

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O=C(CNS(=O)(=O)c1c[nH]c(C(=O)O)c1)NC(=O)c1cncnc1

MAR-TRE-c317dd82-39
0.275

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

MAR-TRE-66ac689e-97
0.275

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

MAR-TRE-9d18ae8c-76
0.274

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

MAR-TRE-9d18ae8c-95
0.274

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

MAR-TRE-e82e6c98-30
0.274

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

MAR-TRE-be9ff7d2-65
0.274

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

MAR-TRE-8190bb11-5
0.274

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

MAR-TRE-be9ff7d2-99
0.274

View
Cc1nccn1CC(C)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-43
0.273

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O=C(CN1CCNCC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-44
0.273

View
O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1

MAR-TRE-92684b97-38
0.273

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)c2ccccc21

MAR-TRE-9d18ae8c-42
0.273

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

MAR-TRE-9d18ae8c-80
0.272

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

MAR-TRE-c317dd82-19
0.272

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

MAR-TRE-be9ff7d2-91
0.271

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O=C(NC(Cn1cnc2cc(F)c(F)cc21)C(=O)O)c1cncnc1

MAR-TRE-c317dd82-95
0.271

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

MAR-TRE-92684b97-52
0.271

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CC(C)CC(NC(=O)c1cncnc1)c1nnn[nH]1

MAR-TRE-92684b97-87
0.271

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

MAR-TRE-e82e6c98-77
0.271

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

MAR-TRE-4f781e27-22
0.270

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

MAR-TRE-66ac689e-30
0.270

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

MAR-TRE-e82e6c98-16
0.270

View
CNC(=O)C(NC(=O)c1cncnc1)c1ccc(F)c(F)c1

MAR-TRE-799db12b-55
0.270

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

MAR-TRE-92684b97-86
0.270

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

MAR-TRE-9d18ae8c-97
0.270

View
O=C(CNC(=O)c1cccc(O)c1)NC(=O)c1cncnc1

MAR-TRE-66ac689e-28
0.270

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

MAR-TRE-c317dd82-91
0.270

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

MAR-TRE-c317dd82-71
0.269

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

MAR-TRE-92684b97-73
0.269

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 15 Jul 2020 19:19:07 +0000