Molecule Details

MAR-TRE-14ce9fd6-64 View Submission
CC1CCc2c(sc3ncnc(SCC#N)c23)C1
Molecular Properties
SMILES:
CC1CCc2c(sc3ncnc(SCC#N)c23)C1
MW: 275.06
Fraction sp3: 0.46
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 49.57
cLogP: 3.43
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2858620507
MolPort: MolPort-000-666-482

CC1CCc2c(sc3ncnc(SCC(=O)N4CCOCC4)c23)C1

MAR-TRE-f5c2d31c-53
0.603

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O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCOCC1

MAR-TRE-f5c2d31c-64
0.360

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Cc1nc(SCC#N)c2c3c(sc2n1)CCCC3

MAR-TRE-1c920f6f-66
0.354

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.347

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Cc1nc(SCC#N)c2c3c(sc2n1)CCC3

MAR-TRE-1c920f6f-18
0.341

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CCc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-54
0.338

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

MAR-TRE-1c920f6f-5
0.291

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CCOC(=O)C(=O)Nc1sc2c(c1C#N)CCC(C)C2

MAR-TRE-14ce9fd6-69
0.278

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Cc1nc(SCC#N)c2c(C)c(C)sc2n1

MAR-TRE-1c920f6f-40
0.263

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.244

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Cc1[nH]c2ccccc2c1/C=N/c1sc2c(c1C#N)CCC(C)C2

RED-RED-10c9212c-56
0.238

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

MAR-TRE-1c920f6f-10
0.233

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N#CCCCn1cnc2sc3c(c2c1=O)CCCC3

MAR-TRE-1c920f6f-62
0.221

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.215

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Cn1c(SCc2cccc(C#N)c2)nc2sc3c(c2c1=O)CCC3

MAR-TRE-14ce9fd6-10
0.215

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.212

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Cc1sc2nc(SCC#N)[nH]c(=O)c2c1C

MAR-TRE-1c920f6f-33
0.212

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Cc1coc2c1CCC(C)C2

MAK-UNK-0cb6a3ad-8
0.211

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Cc1sc2ncnc(N3CCc4c(ncn4C4CC4)C3)c2c1C

RED-RED-10c9212c-3
0.210

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.209

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.208

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CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.202

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CN(C)c1nc(SCC#N)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-83
0.200

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CCOC1CCC(C#N)c2cc(C(N)=O)sc21

DOU-UNK-b5326f8f-1
0.200

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Cc1cc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)ncn1

MAR-TRE-1c920f6f-12
0.198

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CCOC1CCC(C#N)c2cc(-c3nnco3)sc21

DOU-UNK-b5326f8f-16
0.198

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.198

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

MAR-TRE-6c5ef77a-20
0.196

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

MAR-TRE-14ce9fd6-43
0.196

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N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.190

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

MAR-TRE-6c5ef77a-91
0.189

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

MAR-TRE-0fda4e82-35
0.189

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

MAR-TRE-6c5ef77a-49
0.189

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.188

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

MAR-TRE-6c5ef77a-11
0.188

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.188

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.186

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COc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cn1

MAR-TRE-b77b7921-18
0.186

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

MAR-TRE-6c5ef77a-26
0.186

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C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O

MAR-TRE-0fda4e82-17
0.186

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N#Cc1cccnc1SCC(=O)Nc1cccc(F)c1

MAR-TRE-0fda4e82-47
0.182

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.182

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.182

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

MAR-TRE-6c5ef77a-33
0.180

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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.180

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Cc1sc2ncn(CCC#N)c(=O)c2c1C

MAR-TRE-1c920f6f-35
0.180

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.179

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CC1C(OCC2(c3ccccn3)CCCC2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-4
0.179

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

MAR-TRE-14ce9fd6-11
0.179

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N#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1

MAR-TRE-1c920f6f-2
0.178

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CCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-45
0.175

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

MAR-TRE-6c5ef77a-59
0.174

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.174

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.174

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.173

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O=C(CCl)N1CC2CC1CN2Cc1cnc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-11
0.173

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

MAR-TRE-0fda4e82-42
0.173

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.173

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N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O

MAR-TRE-4f781e27-98
0.173

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

MAR-TRE-14ce9fd6-88
0.172

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.172

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O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCCC(c2ccn[nH]2)C1

BEN-BAS-2a1e3b25-1
0.172

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

MAR-TRE-14ce9fd6-16
0.171

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.170

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.170

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

MAR-TRE-6c5ef77a-14
0.170

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

MAR-TRE-14ce9fd6-27
0.170

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CCCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-82
0.170

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(Cl)c1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-14
0.169

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.169

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CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.168

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N#Cc1c(NC(=O)CSc2ccccn2)sc2c1CCCCC2

MAR-TRE-14ce9fd6-36
0.168

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Nc1ncnc2c1ncn2CC1CCC(C(=O)Nc2cccnc2)O1

MAR-TRE-2fd8122f-61
0.167

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N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-14ce9fd6-67
0.167

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.167

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

MAR-TRE-0fda4e82-6
0.167

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

LON-WEI-5e7d1b3e-73
0.165

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

LON-WEI-4d77710c-73
0.165

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-1e397c67-1
0.165

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-13
0.165

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCC2

MAR-TRE-1c920f6f-46
0.165

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

MAR-TRE-6c5ef77a-93
0.165

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.165

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CC(C)=C1CC[C@@H](C)CC1=O

AAR-POS-fca48359-17
0.164

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CC(C)=C1CCC(C)CC1=O

MAK-UNK-0cb6a3ad-9
0.164

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1c(C#N)cnc(NCC)c1F

BEN-VAN-d2b455e2-2
0.164

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

MAR-TRE-6c5ef77a-58
0.163

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCCCC2

MAR-TRE-1c920f6f-7
0.163

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

MAR-TRE-1c920f6f-41
0.163

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.163

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.163

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N#Cc1cnc(CCO)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-16
0.163

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

MAR-TRE-14ce9fd6-76
0.163

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O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.163

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

MAR-TRE-14ce9fd6-19
0.163

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.163

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

MAR-TRE-1c920f6f-4
0.162

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

MAR-TRE-a3327163-66
0.162

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N#Cc1cc2c(nc1SCCC1OCCO1)CCCC2

MAR-TRE-14ce9fd6-14
0.162

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

MAR-TRE-1c920f6f-25
0.161

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 15:42:23 +0000