Molecule Details

MAR-TRE-1c920f6f-14 View Submission
COCc1cc(C)nc(SCc2ccccc2)c1C#N
Molecular Properties
SMILES:
COCc1cc(C)nc(SCc2ccccc2)c1C#N
MW: 284.1
Fraction sp3: 0.25
HBA: 4
HBD: 0
Rotatable Bonds: 5
TPSA: 45.91
cLogP: 3.7
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5133014595
MolPort: MolPort-001-938-379

COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N

MAR-TRE-0fda4e82-23
0.730

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.600

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CCCSc1nc(C)cc(COC)c1C#N

MAR-TRE-0fda4e82-69
0.597

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COCc1cc(C)nc(SCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-18
0.594

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.587

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.550

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COCc1cc(C)nc(SCC(=O)OC(C)C)c1C#N

MAR-TRE-6c5ef77a-5
0.514

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COCc1cc(C)nc(SCC(=O)NC(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-9
0.507

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COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N

MAR-TRE-a3327163-18
0.500

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COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-17
0.488

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COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.469

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COCc1cc(C)nc(SCC(=O)N2CC(C)CC(C)C2)c1C#N

MAR-TRE-0fda4e82-8
0.463

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COCc1cc(C)nc(SCC(=O)Nc2nc(C)cs2)c1C#N

MAR-TRE-6c5ef77a-28
0.463

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.457

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N

MAR-TRE-0fda4e82-42
0.457

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COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N

MAR-TRE-6c5ef77a-29
0.451

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2C)c1C#N

MAR-TRE-0fda4e82-53
0.435

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Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-50
0.431

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Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.388

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Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1

MAR-TRE-14ce9fd6-23
0.380

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.375

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Cc1cc(C)c(C#N)c(SCc2ccc(Cl)nc2)n1

MAR-TRE-14ce9fd6-57
0.364

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N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.341

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Cc1cc(C)c(C#N)c(SCc2nnnn2-c2ccccc2)n1

MAR-TRE-1c920f6f-70
0.337

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Cc1cc(-c2ccccc2)nc(SCc2ccc(C#N)cc2)n1

MAR-TRE-14ce9fd6-41
0.329

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Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.317

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COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-8
0.304

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Cc1cc(C)c(C#N)c(SCC(N)=O)n1

MAR-TRE-0fda4e82-30
0.301

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COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-94
0.301

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Cc1cc(C)c(C#N)c(Sc2ncnc3c2nnn3Cc2ccccc2)n1

LON-WEI-5e7d1b3e-73
0.295

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Cc1cc(C)c(C#N)c(Sc2ncnc3c2nnn3Cc2ccccc2)n1

LON-WEI-4d77710c-73
0.295

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.293

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CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.292

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Cc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1

MAR-TRE-a3327163-21
0.291

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C=COC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-25
0.287

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COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-a3327163-88
0.287

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Cc1cc(C)c(C#N)c(SCC(=O)NCC(=O)O)n1

MAR-TRE-a3327163-11
0.284

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COc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2ccccc2)nc1O

MAR-TRE-f5c2d31c-55
0.283

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Cc1cc(C)c(C#N)c(SCCN2CCOCC2)n1

MAR-TRE-a3327163-41
0.280

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CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-6
0.277

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CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.275

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CC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-100
0.273

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.272

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Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1

MAR-TRE-1c920f6f-29
0.271

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.271

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CC(C)(C#N)OCc1ccccc1

MAK-UNK-be3f299e-2
0.269

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.268

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Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1

MAR-TRE-1c920f6f-86
0.267

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Cc1cc(O)nc(SCc2cccc(C#N)c2)n1

MAR-TRE-1c920f6f-31
0.265

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CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.264

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.264

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N#Cc1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-73
0.261

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CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N

MAR-TRE-a3327163-90
0.259

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.256

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1

MAR-TRE-1c920f6f-20
0.256

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1

MAR-TRE-a3327163-29
0.253

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-1c920f6f-95
0.250

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COCc1c(Br)c(C)nc(OCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-94
0.250

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.250

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CCc1nc(SCc2cccc(C(=O)OC)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-10
0.250

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.250

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.247

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CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1

MAR-TRE-a3327163-80
0.247

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.247

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.247

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CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1

MAR-TRE-14ce9fd6-83
0.245

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Cc1cc(=O)[nH]c(CN2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1

JAR-KUA-8c13982c-13
0.244

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COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1

MAR-TRE-a3327163-79
0.244

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.241

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COc1cccc2c(C)cc(SCC#N)nc12

MAR-TRE-1c920f6f-36
0.241

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.241

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N#Cc1ccc(CSc2nnc(-c3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-34
0.238

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.237

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COc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1

MAR-TRE-14ce9fd6-28
0.237

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N#Cc1ccc(CSc2nnc(COc3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-8
0.236

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N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2

MAR-TRE-14ce9fd6-12
0.233

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Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.233

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Nc1cccc(OCc2ccccc2)c1

MAT-POS-162a9720-7
0.233

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CC1=C(C(=O)Nc2cccnc2)C(c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1

KEI-TRE-d5e2018a-3
0.233

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COC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-136
0.232

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.229

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.229

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COC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-0fda4e82-19
0.228

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CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-130
0.227

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COc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1

MAR-TRE-0fda4e82-59
0.227

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Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O

MAR-TRE-14ce9fd6-25
0.226

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CC(=O)c1cc(C#N)c(SCC(=O)O)nc1C

MAR-TRE-6c5ef77a-48
0.225

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COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)o2)cc1

MAR-TRE-14ce9fd6-9
0.225

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N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.225

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Cc1nc(SCC(=O)O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-21
0.224

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.223

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CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.222

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COCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-1c920f6f-87
0.222

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.221

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Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.221

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COCCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-134
0.220

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.219

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-47
0.219

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-f5c2d31c-6
0.219

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.218

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:19:17 +0000