Molecule Details

MAR-TRE-14ce9fd6-91 View Submission
CSc1nc2c(cc1C#N)CCCCC2
Molecular Properties
SMILES:
CSc1nc2c(cc1C#N)CCCCC2
MW: 218.09
Fraction sp3: 0.5
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 36.68
cLogP: 2.94
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2954072422
MolPort: MolPort-000-933-212

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

MAR-TRE-14ce9fd6-5
0.610

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

MAR-TRE-14ce9fd6-22
0.574

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

MAR-TRE-1c920f6f-15
0.537

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

MAR-TRE-1c920f6f-56
0.537

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N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2

MAR-TRE-14ce9fd6-12
0.530

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

MAR-TRE-1c920f6f-11
0.522

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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.517

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

MAR-TRE-1c920f6f-25
0.516

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.516

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C=CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-79
0.508

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

MAR-TRE-14ce9fd6-19
0.500

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.500

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

MAR-TRE-14ce9fd6-20
0.492

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.486

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

MAR-TRE-14ce9fd6-11
0.485

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N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2

MAR-TRE-14ce9fd6-46
0.485

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

MAR-TRE-14ce9fd6-76
0.476

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

MAR-TRE-1c920f6f-1
0.474

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

MAR-TRE-1c920f6f-17
0.464

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.453

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.452

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

MAR-TRE-1c920f6f-58
0.449

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C=CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-75
0.444

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCCC2

MAR-TRE-14ce9fd6-6
0.443

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N#Cc1cc2c(nc1SCCC1OCCO1)CCCC2

MAR-TRE-14ce9fd6-14
0.443

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

MAR-TRE-1c920f6f-85
0.443

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

MAR-TRE-1c920f6f-38
0.431

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.400

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

MAR-TRE-0fda4e82-13
0.397

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

MAR-TRE-0fda4e82-36
0.395

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

MAR-TRE-14ce9fd6-7
0.383

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.372

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.350

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCC2

MAR-TRE-1c920f6f-19
0.349

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

MAR-TRE-0fda4e82-68
0.349

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

MAR-TRE-1c920f6f-68
0.311

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

MAR-TRE-6c5ef77a-89
0.306

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

MAR-TRE-1c920f6f-13
0.282

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CN1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2C1

MAR-TRE-6c5ef77a-27
0.280

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

MAR-TRE-1c920f6f-16
0.276

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.256

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

MAR-TRE-6c5ef77a-84
0.225

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Cc1nc(SCc2ccc(C#N)cc2)nc2c1CCCC2

MAR-TRE-14ce9fd6-35
0.225

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

MAR-TRE-14ce9fd6-15
0.222

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.221

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

MAR-TRE-14ce9fd6-70
0.213

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.213

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

MAR-TRE-a3327163-24
0.212

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

MAR-TRE-a3327163-37
0.209

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.207

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.207

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

MAR-TRE-6c5ef77a-48
0.205

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CSc1nc(N)nc(SC2C=CCCC2)c1C#N

MAR-TRE-f5c2d31c-61
0.205

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

MAR-TRE-14ce9fd6-53
0.205

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

MAR-TRE-6c5ef77a-31
0.203

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

MAR-TRE-14ce9fd6-65
0.203

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

MAR-TRE-6c5ef77a-71
0.200

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CC1(C)Cc2nc(NCc3cccnc3)c(C#N)cc2CO1

MAR-TRE-a3327163-55
0.200

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

MAR-TRE-14ce9fd6-86
0.200

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

MAR-TRE-a3327163-90
0.198

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

MAR-TRE-14ce9fd6-21
0.198

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

MAR-TRE-6c5ef77a-72
0.197

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

MAR-TRE-0fda4e82-6
0.195

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

MAR-TRE-14ce9fd6-33
0.195

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

MAR-TRE-0fda4e82-82
0.195

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

MAR-TRE-1c920f6f-96
0.193

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.193

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

MAR-TRE-14ce9fd6-48
0.190

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O=C(Cn1nc2c(cc1=O)CCCCC2)NC1CCCc2c1[nH]c1ccccc21

MAT-POS-b5746674-18
0.190

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CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1

TAT-ENA-80bfd3e5-7
0.190

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CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1

MAT-POS-fa06b69f-2
0.190

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

MAR-TRE-6c5ef77a-7
0.187

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

MAR-TRE-1c920f6f-4
0.186

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

MAR-TRE-a3327163-38
0.185

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

AAR-RCN-390aeb1f-1
0.185

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CSc1ccncc1NC(=O)Cc1ccc2c(c1)CCCC2

BAR-COM-0f94fc3d-49
0.184

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

MAR-TRE-a3327163-82
0.184

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

MAR-TRE-a3327163-71
0.183

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

MAR-TRE-14ce9fd6-4
0.182

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.182

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CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1

MAR-TRE-fffca54f-32
0.181

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N#Cc1cc(F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-3
0.179

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

MAR-TRE-1c920f6f-86
0.179

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

MAR-TRE-0fda4e82-31
0.178

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=S)NC2

MAK-UNK-516d8086-9
0.178

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Cc1cc(C)[n+](C)c(C#N)n1

AAR-RCN-9f0de475-1
0.177

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

MAR-TRE-14ce9fd6-50
0.177

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

MAR-TRE-6c5ef77a-8
0.177

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N#CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-45
0.177

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.176

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

MAR-TRE-0fda4e82-12
0.176

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

MAR-TRE-d0525fbf-93
0.176

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CC(=O)c1cc(CSc2nc(-c3cccs3)ccc2C#N)cs1

MAR-TRE-14ce9fd6-83
0.176

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.176

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Nc1cncc2c1CCCC2

EDJ-MED-305b0cb7-2
0.175

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.173

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

MAR-TRE-14ce9fd6-57
0.173

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CC(NC(=O)c1cncnc1)c1nnc2n1CCCCC2

MAR-TRE-4f781e27-38
0.172

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.172

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

MAR-TRE-a3327163-1
0.172

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Discussion:

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