Molecule Details

MAR-TRE-6c5ef77a-1 View Submission
Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1C
Molecular Properties
SMILES:
Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1C
MW: 301.1
Fraction sp3: 0.29
HBA: 7
HBD: 1
Rotatable Bonds: 4
TPSA: 97.59
cLogP: 1.86
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4515430910
MolPort: MolPort-008-386-758

aniline

Ketone

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

MAR-TRE-6c5ef77a-93
0.493

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N#Cc1cnc(SCC(=O)N2CCCC2)nc1N

MAR-TRE-6c5ef77a-8
0.472

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N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.468

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N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N

MAR-TRE-6c5ef77a-45
0.429

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.415

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.410

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

MAR-TRE-6c5ef77a-35
0.407

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N#Cc1cnc(SCC(=O)N2CCc3cc(Br)ccc32)nc1N

MAR-TRE-0fda4e82-4
0.398

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N#Cc1cnc(SCC(=O)N2CCc3ccccc32)nc1N

MAR-TRE-0fda4e82-5
0.395

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.364

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N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.346

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N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.326

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Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.305

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.292

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Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O

MAR-TRE-6c5ef77a-72
0.289

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

MAR-TRE-6c5ef77a-48
0.278

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

MAR-TRE-0fda4e82-82
0.276

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

MAR-TRE-6c5ef77a-31
0.275

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

MAR-TRE-a3327163-24
0.274

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

MAR-TRE-a3327163-37
0.270

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CC(=O)N1CCOC(CNc2ncc(C#N)c(N)n2)C1

MAR-TRE-dab8f6ea-34
0.266

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CC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-6c5ef77a-49
0.262

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COC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-73
0.260

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Cc1cc(C)nc(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1

MAR-TRE-f5c2d31c-65
0.256

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

MAR-TRE-a3327163-20
0.256

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

MAR-TRE-6c5ef77a-89
0.253

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

MAR-TRE-6c5ef77a-68
0.253

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

MAR-TRE-d0525fbf-93
0.250

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

MAR-TRE-a3327163-1
0.250

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

MAR-TRE-1c920f6f-94
0.247

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

MAR-TRE-0fda4e82-22
0.247

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

MAR-TRE-a3327163-38
0.245

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

MAR-TRE-14ce9fd6-86
0.241

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

MAR-TRE-0fda4e82-30
0.241

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

MAR-TRE-0fda4e82-31
0.240

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

MAR-TRE-a3327163-17
0.239

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

MAR-TRE-6c5ef77a-71
0.239

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Cc1ccc(-c2nc3ncc(C#N)c(N)n3n2)cc1

MAT-POS-b5746674-119
0.238

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

MAR-TRE-14ce9fd6-4
0.238

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

MAR-TRE-14ce9fd6-70
0.238

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.237

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.234

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Cc1sc2nc(SCC(=O)NCCO)nc(N)c2c1C

MAR-TRE-f5c2d31c-16
0.233

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Cc1sc2nc(SCC(=O)NCCO)nc(N)c2c1C

MAR-TRE-fd17a9b8-14
0.233

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.233

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

MAR-TRE-0fda4e82-6
0.233

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

MAR-TRE-1c920f6f-29
0.233

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

MAR-TRE-1c920f6f-53
0.233

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

MAR-TRE-0fda4e82-21
0.231

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

MAR-TRE-a3327163-29
0.231

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

MAR-TRE-1c920f6f-96
0.229

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

MAR-TRE-6c5ef77a-7
0.229

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

MAR-TRE-14ce9fd6-65
0.229

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

MAR-TRE-0fda4e82-40
0.228

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

MAR-TRE-0fda4e82-12
0.228

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Cc1sc2nc(SCc3ccc(C(=O)NCCO)cc3)nc(N)c2c1C

MAR-TRE-f5c2d31c-73
0.228

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.227

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

MAR-TRE-1c920f6f-17
0.226

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N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.224

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.223

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

MAR-TRE-1c920f6f-68
0.222

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CCS(=O)(=O)CC(C)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-26
0.222

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

MAR-TRE-1c920f6f-20
0.221

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

MAR-TRE-6c5ef77a-14
0.221

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

MAR-TRE-a3327163-82
0.221

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

MAR-TRE-1c920f6f-15
0.221

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

MAR-TRE-0fda4e82-19
0.220

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Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1

MAR-TRE-1c920f6f-4
0.219

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

MAR-TRE-1c920f6f-38
0.218

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

MAR-TRE-14ce9fd6-19
0.218

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

MAR-TRE-a3327163-10
0.218

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Cc1cc2c(=O)n(C)c(SCC#N)nc2s1

MAR-TRE-0fda4e82-35
0.218

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

MAR-TRE-14ce9fd6-50
0.218

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

MAR-TRE-14ce9fd6-15
0.217

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

MAR-TRE-0fda4e82-90
0.216

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

MAR-TRE-a3327163-11
0.216

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

MAR-TRE-1c920f6f-25
0.216

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

MAR-TRE-14ce9fd6-20
0.216

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COC(=O)C(CC(F)(F)F)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-79
0.216

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

MAR-TRE-0fda4e82-63
0.214

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

MAR-TRE-6c5ef77a-96
0.214

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CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1

MAR-TRE-f5c2d31c-100
0.213

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

MAR-TRE-6c5ef77a-26
0.213

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

MAR-TRE-1c920f6f-81
0.213

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COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CCl)c2C)c1

TAT-ENA-80bfd3e5-24
0.212

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

MAR-TRE-14ce9fd6-2
0.212

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

MAR-TRE-a3327163-6
0.211

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

MAR-TRE-14ce9fd6-22
0.211

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.211

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

MAR-TRE-14ce9fd6-43
0.211

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.211

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Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.210

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CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1

MAT-POS-b5746674-123
0.210

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)OCc3ccccc3)c2)c1N

UNK-CYC-68f84b31-52
0.210

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N#Cc1ccsc1NC(=O)CSc1nc[nH]n1

MAR-TRE-a3327163-35
0.209

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

MAR-TRE-1c920f6f-16
0.209

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CC(=O)OCc1cnc(-n2ccn(C)c2=[Au+]Cl)c(C#N)n1

MAR-TRE-4f39ef4a-84
0.208

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

MAR-TRE-14ce9fd6-27
0.208

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

MAR-TRE-a3327163-5
0.208

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Cc1sc2nc(SCc3cccc(C#N)c3)n(C)c(=O)c2c1C

MAR-TRE-14ce9fd6-16
0.208

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Discussion:

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