Molecule Details

MAR-TRE-f5c2d31c-61 View Submission
CSc1nc(N)nc(SC2C=CCCC2)c1C#N
Molecular Properties
SMILES:
CSc1nc(N)nc(SC2C=CCCC2)c1C#N
MW: 278.07
Fraction sp3: 0.42
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 75.59
cLogP: 2.85
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5478905604
MolPort: MolPort-000-772-332

isolated alkene

aniline

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

MAR-TRE-6c5ef77a-7
0.347

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.338

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.333

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

MAR-TRE-a3327163-90
0.329

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

MAR-TRE-6c5ef77a-74
0.313

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

MAR-TRE-a3327163-17
0.313

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

MAR-TRE-a3327163-38
0.300

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

MAR-TRE-f5c2d31c-6
0.292

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

MAR-TRE-6c5ef77a-47
0.292

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Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1

MAR-TRE-14ce9fd6-53
0.244

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.230

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.205

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

MAR-TRE-1c920f6f-85
0.200

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

MAR-TRE-14ce9fd6-2
0.195

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.189

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.188

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CCc1nc(SC(C)C(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-86
0.188

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

MAR-TRE-6c5ef77a-89
0.187

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.182

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

MAR-TRE-0fda4e82-24
0.180

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CCc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-2
0.179

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CSc1nsc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1

MAR-TRE-1c920f6f-45
0.178

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N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2

MAR-TRE-14ce9fd6-46
0.178

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CC1(C)Cc2nc(NCCO)c(C#N)cc2CO1

MAR-TRE-6c5ef77a-84
0.178

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

MAR-TRE-6c5ef77a-72
0.177

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

MAR-TRE-0fda4e82-30
0.177

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

MAR-TRE-a3327163-76
0.175

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CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-28
0.174

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

MAR-TRE-74c6519b-44
0.173

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C[C@H]1NCCCC1c1ccnc(CC#N)c1

ABI-SAT-aa268ad7-9
0.172

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

MAR-TRE-1c920f6f-25
0.172

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.172

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CNC(=O)C1C=CC(NC[C@@H]2CCC[C@H]2N)=NC1

JON-UNI-2a110085-4
0.172

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

MAR-TRE-0fda4e82-42
0.172

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

MAR-TRE-1c920f6f-4
0.171

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

MAR-TRE-a3327163-37
0.171

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.170

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

MAR-TRE-6c5ef77a-32
0.170

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.169

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Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1

MAR-TRE-3724962b-9
0.169

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

MAR-TRE-a3327163-71
0.168

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

MAR-TRE-0fda4e82-22
0.167

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Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1

MAR-TRE-1c920f6f-5
0.165

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

MAR-TRE-0fda4e82-53
0.165

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

MAR-TRE-0fda4e82-100
0.165

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

MAR-TRE-1c920f6f-95
0.165

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

MAR-TRE-0fda4e82-6
0.165

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.165

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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.165

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

MAR-TRE-a3327163-12
0.165

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CCc1ccc(NC(=O)C(C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-0fda4e82-93
0.163

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C=CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-79
0.163

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(F)cc3Br)c2)c1N

UNK-CYC-68f84b31-8
0.162

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

MAR-TRE-0fda4e82-8
0.162

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CCc1nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-16
0.162

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CCc1nc(SC(C)C(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-85
0.162

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Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)s1

MAR-TRE-1c920f6f-41
0.162

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N#Cc1c(NC(=O)CSc2nnc(N)s2)sc2c1CCCC2

MAR-TRE-1c920f6f-60
0.162

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CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O

PET-SGC-34dcf0dc-1
0.161

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

MAR-TRE-a3327163-8
0.161

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

MAR-TRE-14ce9fd6-76
0.161

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

MAR-TRE-6c5ef77a-10
0.161

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.161

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.160

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

MAR-TRE-a3327163-60
0.160

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N#Cc1c(NC(=O)CSc2nnc(N)s2)sc2c1CCCCC2

MAR-TRE-1c920f6f-57
0.160

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

MAR-TRE-1c920f6f-17
0.160

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

MAR-TRE-1c920f6f-81
0.160

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

MAR-TRE-14ce9fd6-20
0.159

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.159

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.159

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

MAR-TRE-a3327163-88
0.158

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

MAR-TRE-0fda4e82-84
0.158

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

MAR-TRE-1c920f6f-100
0.158

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.158

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

MAR-TRE-a3327163-24
0.158

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.158

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CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-71
0.157

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

MAR-TRE-a3327163-41
0.157

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

MAR-TRE-14ce9fd6-5
0.157

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Cc1cc(C)c2nc(SCC#N)cc(C)c2c1

MAR-TRE-14ce9fd6-88
0.157

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CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.157

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

MAR-TRE-1c920f6f-20
0.156

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

MAR-TRE-6c5ef77a-69
0.156

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

MAR-TRE-a3327163-6
0.156

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.156

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CC1CN(CC2CCCN2C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC(C)O1

UNK-CYC-68f84b31-27
0.155

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CN(C)c1nc(SCC#N)nc(N(C)C)n1

MAR-TRE-6c5ef77a-91
0.155

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CCCSc1nc(C)cc(COC)c1C#N

MAR-TRE-0fda4e82-69
0.155

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

MAR-TRE-14ce9fd6-65
0.155

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

MAR-TRE-0fda4e82-1
0.155

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.154

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

MAR-TRE-1c920f6f-10
0.154

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CCc1nc(SCC(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-96
0.153

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Cc1ccc(Nc2nc(N)nc(CC#N)n2)cc1

MAR-TRE-1c920f6f-24
0.153

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.153

View
CCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-24
0.152

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CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-32
0.152

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

MAR-TRE-1c920f6f-53
0.152

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

MAR-TRE-14ce9fd6-11
0.152

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 04 Jun 2020 21:41:54 +0000