Molecule Details

AAR-RCN-9f0de475-1 View Submission
Cc1cc(C)[n+](C)c(C#N)n1
Molecular Properties
SMILES:
Cc1cc(C)[n+](C)c(C#N)n1
MW: 148.09
Fraction sp3: 0.38
HBA: 2
HBD: 0
Rotatable Bonds: 0
TPSA: 40.56
cLogP: 0.39
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-09-01

quaternary nitrogen

Filter82_pyridinium

COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.362

View
Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.333

View
COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.250

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.244

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

MAR-TRE-14ce9fd6-50
0.231

View
COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.228

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.222

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

MAR-TRE-0fda4e82-30
0.220

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

MAR-TRE-a3327163-60
0.217

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

MAR-TRE-14ce9fd6-77
0.215

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.213

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.209

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CCCSc1nc(C)cc(COC)c1C#N

MAR-TRE-0fda4e82-69
0.206

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

MAR-TRE-14ce9fd6-65
0.206

View
Cc1cc(O)nc(SCc2cccc(C#N)c2)n1

MAR-TRE-1c920f6f-31
0.206

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Cc1cc(C)c(C#N)c(SCc2ccc(Cl)nc2)n1

MAR-TRE-14ce9fd6-57
0.206

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.205

View
COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.203

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

MAR-TRE-6c5ef77a-72
0.200

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

MAR-TRE-1c920f6f-29
0.197

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

MAR-TRE-1c920f6f-94
0.197

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

MAR-TRE-a3327163-21
0.197

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

MAR-TRE-6c5ef77a-18
0.197

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

MAR-TRE-a3327163-24
0.196

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.196

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COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N

MAR-TRE-0fda4e82-23
0.194

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Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1

MAR-TRE-14ce9fd6-23
0.194

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Cc1cc(-c2ccccc2)nc(SCc2ccc(C#N)cc2)n1

MAR-TRE-14ce9fd6-41
0.194

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Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)C(C)C)n1

MAT-POS-b5746674-125
0.194

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

MAR-TRE-0fda4e82-35
0.194

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

MAR-TRE-a3327163-8
0.194

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

MAR-TRE-a3327163-25
0.194

View
Cn1c(=O)c2c(nc(SCC#N)n2C)n(C)c1=O

MAR-TRE-6c5ef77a-30
0.194

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CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O

MAR-TRE-f5c2d31c-77
0.194

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

MAR-TRE-6c5ef77a-89
0.193

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

MAR-TRE-a3327163-37
0.193

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

MAR-TRE-14ce9fd6-53
0.191

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

MAR-TRE-a3327163-11
0.191

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

MAR-TRE-6c5ef77a-48
0.190

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

MAR-TRE-1c920f6f-81
0.189

View
N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.189

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

MAR-TRE-a3327163-41
0.188

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

MAR-TRE-6c5ef77a-31
0.188

View
CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.188

View
CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.188

View
CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.188

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

MAR-TRE-1c920f6f-100
0.187

View
CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.186

View
N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.186

View
Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.186

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

MAR-TRE-a3327163-6
0.186

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.185

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

MAR-TRE-14ce9fd6-86
0.185

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

MAR-TRE-1c920f6f-20
0.184

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

MAR-TRE-1c920f6f-68
0.183

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

MAK-UNK-7732b35b-11
0.182

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CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.182

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-2c708b29-5
0.182

View
C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.182

View
Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-aa221fbf-1
0.182

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

MAR-TRE-14ce9fd6-70
0.182

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

MAR-TRE-1c920f6f-53
0.181

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

MAR-TRE-0fda4e82-82
0.181

View
CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.180

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

MAR-TRE-1c920f6f-96
0.179

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

MAK-UNK-72659d64-14
0.179

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

MAR-TRE-6c5ef77a-5
0.178

View
Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1

MAR-TRE-1c920f6f-86
0.178

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

MAR-TRE-a3327163-29
0.178

View
N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.178

View
CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.177

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

MAR-TRE-14ce9fd6-76
0.176

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.176

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.176

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

MAR-TRE-6c5ef77a-9
0.176

View
N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.176

View
N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.175

View
Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.175

View
Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.175

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

MAR-TRE-1c920f6f-25
0.174

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

MAR-TRE-0fda4e82-77
0.174

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.174

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

MAR-TRE-a3327163-80
0.173

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

MAR-TRE-0fda4e82-17
0.173

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

MAR-TRE-1c920f6f-17
0.173

View
CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.173

View
CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.172

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

MAR-TRE-14ce9fd6-88
0.172

View
Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.172

View
COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.171

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

MAR-TRE-a3327163-88
0.171

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

MAR-TRE-a3327163-1
0.171

View
COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1

MAR-TRE-a3327163-79
0.171

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.171

View
Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.171

View
COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N

MAR-TRE-6c5ef77a-29
0.171

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.170

View
COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.170

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.170

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.170

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Discussion:

Contributor: Aaron Keeley, RCNS Medicinal Chemistry Research Group - Fri, 14 Aug 2020 09:46:30 +0000