Molecule Details

MAR-TRE-423310b6-1 View Submission
O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1c[nH]nc1CCl
Molecular Properties
SMILES:
O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1c[nH]nc1CCl
MW: 374.05
Fraction sp3: 0.46
HBA: 9
HBD: 4
Rotatable Bonds: 4
TPSA: 125.53
cLogP: -0.56
Covalent Warhead: ✗
Covalent Fragment: ✗

Thiocarbonyl group

Filter6_benzyl_halide

Filter82_pyridinium

Alkyl Halide

Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2c[nH]nc2CCl)c1=O

MAR-TRE-423310b6-3
0.585

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O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-2
0.578

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O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-4
0.578

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-5
0.571

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O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1cncnc1

MAR-TRE-85681e92-21
0.550

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Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-36
0.370

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O=c1c(F)cn(C2CCCO2)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-34
0.370

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O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1

MAR-TRE-fffca54f-53
0.362

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-6
0.352

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O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-3
0.348

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O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-11
0.341

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O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O

MAR-TRE-ebcc4ad6-4
0.341

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O=c1nc(Nc2cncnc2)ccn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-17
0.337

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Cn1ccn(-c2ccn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-3
0.337

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-2
0.333

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O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-8
0.333

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OCC1OC(n2ccc(Nc3cncnc3)nc2=S)C(O)C1O

MAR-TRE-85681e92-16
0.333

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Nc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-24
0.321

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Cn1ccn(-c2ncn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-7
0.306

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c1O

MAR-TRE-fffca54f-22
0.306

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O=c1nc(Nc2cncnc2)ncn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-14
0.302

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

KEI-TRE-fa9ada3e-17
0.301

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)n1

MAR-TRE-fffca54f-44
0.301

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

MAR-TRE-ebcc4ad6-11
0.301

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O=C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-51
0.300

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-32
0.293

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O=C(O)c1cc(Cl)c(=O)n(-c2c[nH]nc2CCl)c1

MAR-TRE-423310b6-66
0.286

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O=C(O)C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-77
0.284

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O=C1COc2cccnc2N1c1c[nH]nc1CCl

MAR-TRE-423310b6-38
0.281

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O=C1NC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-35
0.280

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CC1(C)OC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-48
0.279

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Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-85
0.276

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O=c1ccn2c(n1)OC1C(O)C(CO)OC12

MAR-TRE-ebcc4ad6-28
0.275

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Cn1ccn(-c2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-77
0.271

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Cc1cn(-c2c[nH]nc2CCl)c2nc(N)nc(=O)c-2n1

MAR-TRE-423310b6-12
0.265

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N=c1ccn2c(n1)OC1C(O)C(CO)OC12

MAR-TRE-ebcc4ad6-10
0.261

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OCCOCCN1CCN(c2c[nH]nc2CCl)CC1

MAR-TRE-423310b6-11
0.255

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O=c1c(Cl)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-5
0.250

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Cc1ccc2c(c1)ncn2C1OC(COP(=O)(O)O)C(O)C1O

MAR-UCB-195bc32d-51
0.248

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CC(C)C(=O)OC[C@H]1O[C@@H](n2cc/c(=N/O)[nH]c2=O)[C@H](O)[C@@H]1O

MAT-POS-932d1078-7
0.248

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O=c1[nH]c(=O)n(C2OC(COc3csc(CCl)n3)C(O)C2O)cc1F

MAR-TRE-36bf7dba-61
0.245

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Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-16
0.242

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Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O

MAR-TRE-fffca54f-57
0.242

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Cn1ccn(-c2ncnc3c2nc(Br)n3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-81
0.236

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O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-51
0.233

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C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-90
0.233

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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1F

MAR-TRE-fffca54f-15
0.232

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N=c1ccn2c(n1)OC1C(O)C(COc3csc(CCl)n3)OC12

MAR-TRE-36bf7dba-17
0.232

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O=c1[nH]cc(NC(=S)NC2OC(CO)C(O)C(O)C2O)c(=O)[nH]1

MAR-TRE-3724962b-14
0.228

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O=c1c(I)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-7
0.228

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Cn1ccn(-c2ccn(C3CC(O)C(CO)O3)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-19
0.226

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ON(Cc1ccccn1)c1c[nH]nc1CCl

MAR-TRE-423310b6-84
0.226

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Cc1cn(C2CC(O)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-15
0.225

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O=C(O)C(CCO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-36
0.225

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O=c1nc(Nc2cncnc2)ccn1C1CC(O)C(CO)O1

MAR-TRE-85681e92-24
0.223

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Cn1ccn(-c2nc3c(ncn3C3CC(O)C(CO)O3)c(=O)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-42
0.222

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Cc1cn(C2CC(F)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-11
0.221

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CN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-76
0.221

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O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-24
0.220

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CCOC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-88
0.220

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O=C(O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-72
0.218

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Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-41
0.218

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NC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-39
0.215

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O=c1c(Br)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-4
0.214

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O=c1c(F)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-9
0.214

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O=C(O)CC(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-71
0.211

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NCCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-69
0.211

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Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1

MAN-UBA-b9580c3f-1
0.211

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COC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-56
0.211

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CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-5
0.211

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O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c1

JUR-SOU-0920801e-3
0.210

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O=C(O)CNC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-17
0.209

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O=C(O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-40
0.209

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O=C(O)CCNc1c[nH]nc1CCl

MAR-TRE-423310b6-89
0.207

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O=C(O)C(CCl)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-42
0.207

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ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.207

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O=C(O)C(CS(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-45
0.207

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CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.207

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NC(CCC(O)CNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-19
0.206

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CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-21
0.206

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Cc1cn(C2CCC(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-23
0.206

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COC(=O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-14
0.204

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O=C(O)C(Nc1c[nH]nc1CCl)c1ccccc1F

MAR-TRE-423310b6-68
0.204

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O=c1c(I)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-18
0.204

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OC1C(CI)OC(n2cnc3c(Nc4cncnc4)ncnc32)C1O

MAR-TRE-85681e92-44
0.204

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Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C3OC(C)(C)OC32)c1=[Au+]Cl

MAR-TRE-4f39ef4a-64
0.203

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CN(c1c[nH]nc1CCl)C(C)(C)C(=O)O

MAR-TRE-423310b6-58
0.202

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NC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-73
0.202

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CC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-54
0.202

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CN(CCCCC(N)C(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-92
0.202

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O=C(O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-7
0.200

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CC(O)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-49
0.200

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COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.200

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O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-70
0.200

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Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.200

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NC(CCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-85
0.200

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O=C(O)CSCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-53
0.198

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COC(=O)CN(c1c[nH]nc1CCl)C(SC)SC

MAR-TRE-423310b6-64
0.198

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O=S(=O)(O)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-91
0.198

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Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1

MAR-TRE-fffca54f-23
0.196

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 30 Jul 2020 12:48:18 +0000