Molecule Details

MAR-TRE-1c920f6f-9 View Submission
N#CCCN(CCC#N)c1nc2c(s1)CCCC2
Molecular Properties
SMILES:
N#CCCN(CCC#N)c1nc2c(s1)CCCC2
MW: 260.11
Fraction sp3: 0.62
HBA: 5
HBD: 0
Rotatable Bonds: 5
TPSA: 63.71
cLogP: 2.66
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1186849870
MolPort: MolPort-001-936-254

too many cyano Groups (>1)

Long aliphatic chain

Cc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C

MAR-TRE-0fda4e82-28
0.414

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Cc1nc(SCC#N)c2c3c(sc2n1)CCCC3

MAR-TRE-1c920f6f-66
0.244

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N#CCCN(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-17
0.241

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Cc1nc(SCC#N)c2c3c(sc2n1)CCC3

MAR-TRE-1c920f6f-18
0.231

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N#CCCCn1cnc2sc3c(c2c1=O)CCCC3

MAR-TRE-1c920f6f-62
0.229

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1

MAR-TRE-14ce9fd6-21
0.198

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1

MAR-TRE-14ce9fd6-33
0.195

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

MAR-TRE-14ce9fd6-19
0.192

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

MAR-TRE-1c920f6f-25
0.190

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

MAR-TRE-14ce9fd6-20
0.190

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

PRO-INS-c91ddbbd-1
0.187

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.184

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

MAR-TRE-1c920f6f-16
0.183

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N#CCCN(C(=O)CN1CCCCC(=O)C1=O)c1ccc(F)cc1

JAN-GHE-4287bd1a-6
0.182

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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.182

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Cc1nc(SCc2ccc(C#N)cc2)nc2c1CCCC2

MAR-TRE-14ce9fd6-35
0.181

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.180

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CCc1nnc(NC(=O)CN(C)CCC#N)s1

MAR-TRE-6c5ef77a-19
0.179

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C=CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-79
0.179

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

MAR-TRE-14ce9fd6-67
0.178

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

MAR-TRE-1c920f6f-46
0.178

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

MAR-TRE-1c920f6f-38
0.177

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

MAR-TRE-14ce9fd6-76
0.177

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

MAR-TRE-0fda4e82-36
0.177

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

MAR-TRE-1c920f6f-13
0.176

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CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.176

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.175

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

MAR-TRE-1c920f6f-17
0.174

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N#CCCNCCN1CCCC1=O

MAR-TRE-6c5ef77a-63
0.174

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

MAR-TRE-1c920f6f-85
0.173

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CC(C)(C)c1ccc(N(C(=O)c2nc3c(s2)CCC3)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-5
0.172

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N#Cc1c(NC(=O)CSc2nnc[nH]2)sc2c1CCCC2

MAR-TRE-1c920f6f-21
0.172

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

MAR-TRE-14ce9fd6-22
0.171

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)oc1C

MAR-TRE-0fda4e82-43
0.170

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CN(CCC#N)CC(=O)Nc1nccs1

MAR-TRE-6c5ef77a-61
0.169

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.169

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

MAR-TRE-1c920f6f-45
0.168

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C=CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-75
0.167

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.167

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N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCC2

MAR-TRE-0fda4e82-20
0.167

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

MAR-TRE-1c920f6f-35
0.167

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

MAR-TRE-14ce9fd6-11
0.167

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.167

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

MAR-TRE-0fda4e82-68
0.167

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.163

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

MAR-TRE-1c920f6f-7
0.163

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N#Cc1c(NC(=O)CCn2cnnn2)sc2c1CCCC2

MAR-TRE-1c920f6f-32
0.163

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

MAR-TRE-1c920f6f-41
0.163

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

MAR-TRE-1c920f6f-60
0.163

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CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCCCC2

MAR-TRE-1c920f6f-69
0.163

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.163

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.162

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.162

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.161

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N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2

MAR-TRE-14ce9fd6-12
0.161

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Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N

MAR-TRE-14ce9fd6-66
0.161

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N#Cc1cc2c(nc1SCCC1OCCO1)CCCC2

MAR-TRE-14ce9fd6-14
0.161

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

MAR-TRE-14ce9fd6-71
0.160

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

MAR-TRE-14ce9fd6-10
0.160

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

MAR-TRE-1c920f6f-40
0.160

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

MAR-TRE-0fda4e82-13
0.159

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Cn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2

MAR-TRE-1c920f6f-37
0.158

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.158

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

MAR-TRE-1c920f6f-15
0.157

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

MAR-TRE-1c920f6f-56
0.157

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CCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]1

MAR-TRE-0fda4e82-18
0.156

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

MAR-TRE-6c5ef77a-91
0.156

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CCOC(=O)c1c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)sc2c1CCCC2

MAR-TRE-f5c2d31c-71
0.155

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

MAR-TRE-1c920f6f-68
0.155

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

MAR-TRE-14ce9fd6-7
0.155

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

MAR-TRE-1c920f6f-1
0.155

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.154

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

MAR-TRE-1c920f6f-11
0.154

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

MAR-TRE-1c920f6f-58
0.153

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

MAR-TRE-1c920f6f-12
0.153

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N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2

MAR-TRE-14ce9fd6-46
0.153

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N#CCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-78
0.153

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.153

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c(=O)c1CCO

MAR-TRE-0fda4e82-61
0.152

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N#Cc1c(NC(=O)CCn2cnnn2)sc2c1CCC2

MAR-TRE-1c920f6f-8
0.152

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CCc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)o1

MAR-TRE-0fda4e82-75
0.152

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.152

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CC(C)(C#CCN1CCCC1)OCCC#N

MAR-TRE-6c5ef77a-88
0.151

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NC(=O)C1CCN(CC(=O)Nc2ncc3c(n2)CCCC3=O)CC1

MAR-TRE-fd17a9b8-98
0.151

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.150

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

MAR-TRE-1c920f6f-4
0.150

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CC1CCc2c(sc3ncnc(SCC#N)c23)C1

MAR-TRE-14ce9fd6-64
0.149

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

MAR-TRE-1c920f6f-57
0.149

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O=C(CCl)N1CCC(C(=O)N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1

WAR-XCH-bdd24732-27
0.146

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O=C(Cc1cccnc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-28
0.146

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N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2

MAR-TRE-1c920f6f-51
0.146

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.145

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

MAR-TRE-6c5ef77a-59
0.145

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

MAR-TRE-14ce9fd6-5
0.145

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

MAR-TRE-14ce9fd6-36
0.144

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Cc1ccc(CC(=O)Nc2nc3c(s2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1

MAT-POS-b5746674-21
0.143

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O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26
0.143

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.143

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CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-ede277f6-3
0.143

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Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O

MAR-TRE-6c5ef77a-41
0.143

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:19:17 +0000