Molecule Details

MAR-TRE-6c5ef77a-27 View Submission
CN1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2C1
Molecular Properties
SMILES:
CN1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2C1
MW: 318.15
Fraction sp3: 0.56
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 69.02
cLogP: 1.95
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-3738568972
MolPort: MolPort-000-922-325

CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.512

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N#Cc1cc2c(nc1SCC(=O)O)CCCC2

MAR-TRE-14ce9fd6-19
0.418

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

MAR-TRE-1c920f6f-25
0.412

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1

MAR-TRE-0fda4e82-68
0.409

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1

MAR-TRE-0fda4e82-36
0.404

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

MAR-TRE-6c5ef77a-9
0.400

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N#Cc1cc2c(nc1SCC(N)=O)CCC2

MAR-TRE-1c920f6f-38
0.400

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N#Cc1cc2c(nc1SCC(N)=O)CCCC2

MAR-TRE-14ce9fd6-20
0.395

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Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1

MAR-TRE-1c920f6f-1
0.394

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

MAR-TRE-0fda4e82-13
0.391

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N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCCCC2

MAR-TRE-1c920f6f-58
0.389

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N#Cc1cc2c(nc1SCC(N)=O)CCCCC2

MAR-TRE-14ce9fd6-22
0.386

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

MAR-TRE-14ce9fd6-76
0.383

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

MAR-TRE-1c920f6f-17
0.379

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCC2

MAR-TRE-1c920f6f-19
0.379

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCC2

MAR-TRE-14ce9fd6-7
0.379

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COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-11
0.378

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCCC2

MAR-TRE-14ce9fd6-6
0.371

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

MAR-TRE-1c920f6f-15
0.371

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

MAR-TRE-1c920f6f-56
0.371

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.329

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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.325

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C=CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-75
0.325

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

MAR-TRE-1c920f6f-13
0.322

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C=CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-79
0.321

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.318

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CCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-11
0.315

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.314

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

MAR-TRE-a3327163-82
0.312

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N#Cc1cc2c(nc1SCCC1OCCO1)CCCC2

MAR-TRE-14ce9fd6-14
0.304

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N#Cc1cc2c(nc1SCC(N)=O)CCCC2=O

MAR-TRE-1c920f6f-16
0.303

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

MAR-TRE-a3327163-25
0.302

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

MAR-TRE-1c920f6f-100
0.301

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N#Cc1cc(C#N)c(SCC(=O)Nc2cccnc2Cl)nc1N

MAR-TRE-d0525fbf-93
0.299

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

MAR-TRE-a3327163-11
0.299

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

MAR-TRE-1c920f6f-20
0.298

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CC1(C)CC(=O)c2cc(C#N)c(SCC(N)=O)nc2C1

MAR-TRE-14ce9fd6-15
0.297

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

MAR-TRE-6c5ef77a-71
0.292

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

MAR-TRE-6c5ef77a-48
0.289

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

MAR-TRE-6c5ef77a-68
0.289

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

MAR-TRE-0fda4e82-31
0.289

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

MAR-TRE-a3327163-24
0.286

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.286

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

MAR-TRE-0fda4e82-30
0.284

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

MAR-TRE-a3327163-29
0.283

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CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O

MAR-TRE-14ce9fd6-5
0.281

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.280

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

MAR-TRE-1c920f6f-95
0.278

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

MAR-TRE-a3327163-80
0.277

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N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2

MAR-TRE-14ce9fd6-12
0.277

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

MAR-TRE-a3327163-21
0.276

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

MAR-TRE-a3327163-88
0.274

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

MAR-TRE-a3327163-8
0.273

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

MAR-TRE-14ce9fd6-50
0.273

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.273

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

MAR-TRE-6c5ef77a-31
0.271

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.270

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

MAR-TRE-a3327163-37
0.266

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.265

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.265

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

MAR-TRE-a3327163-6
0.264

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N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.263

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CCOC(=O)COc1nc2c(cc1C#N)CCC2

MAR-TRE-1c920f6f-68
0.261

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

MAR-TRE-0fda4e82-8
0.260

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

MAR-TRE-1c920f6f-29
0.258

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

MAR-TRE-1c920f6f-94
0.258

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N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.258

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

MAR-TRE-6c5ef77a-14
0.258

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

MAR-TRE-1c920f6f-96
0.253

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COc1ccc(NC(=O)CSc2ncc3c(c2C#N)CCC3)cc1

MAR-TRE-a3327163-71
0.252

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

MAR-TRE-a3327163-18
0.252

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

MAR-TRE-14ce9fd6-4
0.250

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

MAR-TRE-1c920f6f-81
0.250

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.250

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

MAR-TRE-6c5ef77a-28
0.248

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.247

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.247

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

MAR-TRE-6c5ef77a-18
0.247

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

MAR-TRE-0fda4e82-42
0.245

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CN1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1

MAT-POS-b5746674-27
0.245

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COC(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1

MAT-POS-b5746674-26
0.245

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.245

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.245

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

MAR-TRE-1c920f6f-53
0.245

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

MAR-TRE-0fda4e82-82
0.245

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N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2

MAR-TRE-14ce9fd6-46
0.245

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.245

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

MAR-TRE-1c920f6f-85
0.244

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.242

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

MAR-TRE-0fda4e82-89
0.242

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

MAR-TRE-14ce9fd6-65
0.241

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

MAR-TRE-0fda4e82-90
0.240

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.240

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.240

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CC(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1

MAT-POS-b5746674-25
0.240

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

MAR-TRE-a3327163-41
0.239

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

MAR-TRE-14ce9fd6-86
0.239

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.238

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.237

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

MAR-TRE-14ce9fd6-70
0.236

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:27:32 +0000