Molecule Details

MAR-TRE-a3327163-10 View Submission
CCCOC(=O)CSc1nc(C)c(C)c(C)c1C#N
Molecular Properties
SMILES:
CCCOC(=O)CSc1nc(C)c(C)c(C)c1C#N
MW: 278.11
Fraction sp3: 0.5
HBA: 5
HBD: 0
Rotatable Bonds: 5
TPSA: 62.98
cLogP: 2.92
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4788065339
MolPort: MolPort-001-960-323

Carboxylic acid esters

aliphatic ester, not lactones

Ester

Long aliphatic chain

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

MAR-TRE-0fda4e82-19
0.679

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

MAR-TRE-0fda4e82-22
0.636

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

MAR-TRE-0fda4e82-21
0.607

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Cc1nc(SCC(=O)C2CC2)c(C#N)c(C)c1C

MAR-TRE-14ce9fd6-2
0.540

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

MAR-TRE-0fda4e82-59
0.432

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

MAR-TRE-a3327163-21
0.356

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

MAR-TRE-6c5ef77a-71
0.355

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

MAR-TRE-a3327163-6
0.355

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

MAR-TRE-a3327163-25
0.351

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

MAR-TRE-1c920f6f-81
0.350

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

MAR-TRE-6c5ef77a-5
0.342

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

MAR-TRE-6c5ef77a-31
0.333

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

MAR-TRE-0fda4e82-30
0.333

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CCOC(=O)CSc1ncc2c(c1C#N)CCC2

MAR-TRE-0fda4e82-6
0.329

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COC(=O)CSc1nc(C)c(Cl)c(C)c1C#[SeH]

NIC-UNK-64545e17-1
0.329

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

MAR-TRE-6c5ef77a-48
0.319

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CCOC(=O)CSc1nc(CC)c(C#N)c(=O)[nH]1

MAR-TRE-6c5ef77a-10
0.316

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

MAR-TRE-a3327163-8
0.316

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CCCCSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-14ce9fd6-86
0.311

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.305

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

MAR-TRE-6c5ef77a-18
0.303

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CCOC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-17
0.301

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CCOC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-15
0.294

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CCOC(=O)COc1nc(C)c(Br)c(COC)c1C#N

MAR-TRE-6c5ef77a-99
0.291

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

MAR-TRE-1c920f6f-96
0.287

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

MAR-TRE-6c5ef77a-23
0.286

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COC(=O)CSc1nsc(SCC(=O)OC)c1C#N

MAR-TRE-a3327163-7
0.284

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.280

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.275

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

MAR-TRE-a3327163-37
0.275

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

MAR-TRE-6c5ef77a-15
0.275

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

MAR-TRE-6c5ef77a-9
0.274

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

MAR-TRE-14ce9fd6-70
0.273

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

MAR-TRE-a3327163-80
0.271

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C

MAR-TRE-6c5ef77a-68
0.270

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

MAR-TRE-a3327163-76
0.270

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc1C

MAR-TRE-0fda4e82-31
0.270

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CC(=O)c1cc(C#N)c(SCC(=O)c2ccc(O)c(O)c2)nc1C

MAR-TRE-a3327163-1
0.267

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

MAR-TRE-6c5ef77a-28
0.267

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

MAR-TRE-1c920f6f-94
0.265

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CC(=O)CSc1nsc(SCC(C)=O)c1C#N

MAR-TRE-a3327163-12
0.264

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CCCSc1nc(C)cc(COC)c1C#N

MAR-TRE-0fda4e82-69
0.263

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

MAR-TRE-a3327163-11
0.263

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

MAR-TRE-a3327163-29
0.262

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.261

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

MAR-TRE-a3327163-24
0.261

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

MAR-TRE-0fda4e82-12
0.259

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

MAR-TRE-a3327163-18
0.258

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

MAR-TRE-a3327163-88
0.253

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

MAR-TRE-1c920f6f-100
0.253

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

MAR-TRE-0fda4e82-8
0.253

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CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.253

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

MAR-TRE-1c920f6f-29
0.250

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

MAR-TRE-1c920f6f-53
0.250

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

MAR-TRE-0fda4e82-42
0.250

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

MAR-TRE-1c920f6f-20
0.250

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CCCOc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1

MAR-TRE-6c5ef77a-35
0.250

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

MAR-TRE-6c5ef77a-32
0.247

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

MAR-TRE-6c5ef77a-29
0.247

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

MAR-TRE-a3327163-30
0.247

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.245

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

MAR-TRE-1c920f6f-95
0.244

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

MAR-TRE-6c5ef77a-94
0.244

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CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C

MAR-TRE-a3327163-34
0.242

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.241

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CSc1nc(N)nc(SCC(=O)c2ccc(Cl)s2)c1C#N

MAR-TRE-a3327163-17
0.241

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CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.240

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

MAR-TRE-a3327163-60
0.240

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

MAR-TRE-6c5ef77a-17
0.240

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

MAR-TRE-0fda4e82-53
0.240

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

MAR-TRE-6c5ef77a-3
0.239

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CCCOC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-97
0.237

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.236

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CC(C)OC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-56
0.236

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

MAR-TRE-0fda4e82-82
0.235

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

MAR-TRE-14ce9fd6-50
0.235

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CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N

MAR-TRE-a3327163-38
0.234

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CCc1nc(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-100
0.231

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COC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-13
0.230

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CCc1nc(SCC(=O)Nc2cccc(C)c2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-67
0.229

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.227

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CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.226

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

MAR-TRE-6c5ef77a-47
0.226

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

MAR-TRE-f5c2d31c-6
0.226

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CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.225

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

MAR-TRE-14ce9fd6-4
0.225

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.225

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COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2

MAR-TRE-0fda4e82-13
0.225

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CCc1nc(SCC(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-60
0.223

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N#Cc1c(N)nc(SCC(=O)Nc2cccnc2Cl)c(C#N)c1C1CC1

MAR-TRE-74c6519b-44
0.222

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.222

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.222

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CCC(=O)Nc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-11
0.221

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Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.220

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Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)C(C)C)n1

MAT-POS-b5746674-125
0.220

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Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.218

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Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1C

MAR-TRE-6c5ef77a-1
0.218

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

MAR-TRE-6c5ef77a-4
0.218

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CCOC(=O)/C(C#N)=C1\C=CN(C)C(C)=N1

MAR-TRE-6c5ef77a-100
0.218

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Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.217

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:50:32 +0000