Molecule Details

MAR-TRE-14ce9fd6-47 View Submission
Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12
Molecular Properties
SMILES:
Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12
MW: 290.09
Fraction sp3: 0.11
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 36.68
cLogP: 4.71
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1371827937
MolPort: MolPort-004-919-275

Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.587

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N#Cc1ccc(CSc2ccc3ccccc3n2)cc1

MAR-TRE-14ce9fd6-44
0.493

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N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.461

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.425

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

MAR-TRE-14ce9fd6-41
0.388

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Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.371

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.371

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.368

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Cc1nc(SCc2ccc(C#N)cc2)nc2c1CCCC2

MAR-TRE-14ce9fd6-35
0.358

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N#Cc1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-73
0.345

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N#Cc1ccc(CSc2nnc(-c3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-34
0.342

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N#Cc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1

MAR-TRE-14ce9fd6-38
0.341

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Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O

MAR-TRE-14ce9fd6-25
0.333

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

MAR-TRE-14ce9fd6-21
0.329

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N#Cc1ccc(CSc2nnc(COc3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-8
0.318

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N#Cc1ccc(CSc2nnc(-c3ccco3)o2)cc1

MAR-TRE-1c920f6f-43
0.317

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

MAR-TRE-14ce9fd6-33
0.310

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COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)o2)cc1

MAR-TRE-14ce9fd6-9
0.306

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N#Cc1ccc(CSCC(=O)O)cc1

MAR-TRE-14ce9fd6-62
0.304

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

MAR-TRE-14ce9fd6-50
0.296

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Cc1cc(SCC#N)nc2c(C)cccc12

MAR-TRE-14ce9fd6-89
0.295

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N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1

MAR-TRE-1c920f6f-27
0.289

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N#Cc1ccc(CSc2nnc(-c3ccncc3)[nH]2)cc1

MAR-TRE-1c920f6f-39
0.289

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N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.286

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

MAR-TRE-14ce9fd6-77
0.284

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COc1cccc2c(C)cc(SCC#N)nc12

MAR-TRE-1c920f6f-36
0.280

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N#Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-5
0.276

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

MAR-TRE-1c920f6f-61
0.272

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.271

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Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.270

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COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.267

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N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.267

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

MAR-TRE-14ce9fd6-65
0.263

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.261

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

MAR-TRE-0fda4e82-23
0.261

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

MAR-TRE-1c920f6f-31
0.259

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

MAR-TRE-14ce9fd6-57
0.259

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

MAR-TRE-14ce9fd6-48
0.258

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

MAR-TRE-14ce9fd6-88
0.250

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N#Cc1cccc(-c2nc(-c3cccnc3)nc3ccccc23)c1

WAR-XCH-bdd24732-18
0.247

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

MAR-TRE-1c920f6f-86
0.247

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

MAR-TRE-14ce9fd6-23
0.247

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.247

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NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30
0.244

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.237

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.234

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Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O

KRI-MAR-d2e3ef86-17
0.233

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.233

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

MAR-TRE-0fda4e82-77
0.233

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.232

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Cc1cc(C)c(C#N)c(SCc2nnnn2-c2ccccc2)n1

MAR-TRE-1c920f6f-70
0.232

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.227

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COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.227

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.226

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C#N)cc1

NIC-BIO-a68395b7-2
0.225

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.224

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N#Cc1ccc(C(=O)NCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

EDJ-MED-ee07cf00-5
0.224

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CC(=O)Nc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1

MAR-TRE-f5c2d31c-3
0.223

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.222

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C/C(=N/Nc1nncc2ccccc12)c1ccc(C#N)cc1

UNK-UNK-2ede4078-17
0.220

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CC(Sc1ccccn1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-50
0.218

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

MAR-TRE-0fda4e82-12
0.217

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.216

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Sc1nc2ccccc2c2nc(CCc3ccccc3)nn12

LON-WEI-ff7b210a-7
0.216

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

MAR-TRE-1c920f6f-81
0.215

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N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1

TRY-UNI-1fd04853-8
0.215

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N#Cc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)CCC(=O)N2

MAR-TRE-fd17a9b8-51
0.215

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Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2n1

UNK-UNK-2ede4078-75
0.214

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.214

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N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-17
0.214

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N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-cc05818f-1
0.214

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.213

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.212

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N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-12
0.211

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.211

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

MAR-TRE-14ce9fd6-16
0.210

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.209

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N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.208

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.208

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

MAR-TRE-a3327163-37
0.208

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.207

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-4d77710c-72
0.207

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O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-5e7d1b3e-72
0.207

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O=c1oc(Nc2ccccc2)nc2ccccc12

MAT-POS-ea426761-13
0.207

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

MAR-TRE-1c920f6f-96
0.206

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COc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1

MAR-TRE-14ce9fd6-28
0.206

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CN(Cc1nc2ccccc2c(=O)[nH]1)c1nccc(-c2cccnc2)n1

MAR-TRE-c8530538-55
0.206

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.205

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COc1cccc2c(C)cc3nnc(SCC#N)n3c12

MAR-TRE-1c920f6f-67
0.204

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.204

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COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.204

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CCNc1ncc(C#N)cc1Oc1c(C)n(C)n(-c2ccccc2)c1=O

GAB-REV-df64cf17-14
0.204

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

MAR-TRE-6c5ef77a-31
0.202

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NC(=O)c1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-97d58b1d-1
0.202

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

MAR-TRE-14ce9fd6-83
0.202

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Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O

MAR-TRE-fffca54f-77
0.202

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

LON-WEI-5e7d1b3e-73
0.202

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

LON-WEI-4d77710c-73
0.202

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COC1(C(=O)Nc2cncc3ccccc23)CCNc2c(C#N)cc(Cl)cc21

ALP-POS-fe871b40-4
0.202

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CC(O)CC(=O)NCCCc1ccc(C#N)cc1

NEL-UNI-1464a899-8
0.200

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Discussion:

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