Molecule Details

MAR-TRE-0fda4e82-85 View Submission
CCc1nc(SC(C)C(=O)Nc2ccccc2C)[nH]c(=O)c1C#N
Molecular Properties
SMILES:
CCc1nc(SC(C)C(=O)Nc2ccccc2C)[nH]c(=O)c1C#N
MW: 342.12
Fraction sp3: 0.29
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 98.64
cLogP: 2.63
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-9545597855
MolPort: MolPort-000-614-384

cyano_pyridone_B(27)

CCc1nc(SC(C)C(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-75
0.760

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CCc1nc(SC(C)C(=O)Nc2cc(C)ccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-73
0.700

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CCc1nc(SC(C)C(=O)Nc2cccc(Cl)c2C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-82
0.691

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CCc1nc(SC(C)C(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-91
0.654

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CCc1nc(SC(C)C(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-86
0.633

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CCc1ccc(NC(=O)C(C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-0fda4e82-93
0.633

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CCc1nc(SC(C)C(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-85
0.625

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CCc1nc(SCC(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-60
0.617

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CCc1nc(SCC(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-92
0.494

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CCc1nc(SCC(=O)Nc2cccc(C)c2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-67
0.489

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CCc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-70
0.427

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CCc1nc(SCC(=O)OC)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-23
0.420

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CCc1nc(SCC(=O)Nc2ccc(C)c(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-94
0.419

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CCOC(=O)CSc1nc(CC)c(C#N)c(=O)[nH]1

MAR-TRE-6c5ef77a-10
0.415

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CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.414

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CCc1nc(SCC(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-96
0.407

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CCc1nc(SCC(=O)OC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-15
0.405

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CCc1nc(SCC(=O)NCC(C)C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-4
0.402

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.402

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.400

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CCc1nc(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-100
0.391

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.391

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CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.387

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CCOc1ccc(NC(=O)CSc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-6c5ef77a-12
0.385

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CCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-2
0.383

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CCc1nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-16
0.383

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CCc1nc(SCc2cccc(C(=O)OC)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-10
0.371

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CCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-24
0.360

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CCc1nc(SCC(=O)NCCOC)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-3
0.359

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CCc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-2
0.351

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Cc1ccccc1NC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-0fda4e82-54
0.330

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Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-57
0.262

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Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-3e4e6814-32
0.261

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Cc1cc(SC(C)C(=O)Nc2sc(C)c(C)c2C#N)ncn1

MAR-TRE-0fda4e82-33
0.260

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COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N

MAR-TRE-a3327163-18
0.255

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Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21

MAR-TRE-f6f5f473-5
0.254

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CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.253

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CC(=O)NCCC1CNc2c(CC(=O)Nc3ccccc3C)cccc21

WJF-WAB-5e8b96ca-1
0.250

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Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-4d77710c-75
0.250

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Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-5e7d1b3e-75
0.250

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Cc1c(N)cncc1NC(=O)C(C)c1cccc(C#N)c1

TRY-UNI-714a760b-21
0.248

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Cc1ccccc1NC(=O)NCC(=O)NCc1cc2c(s1)CCCC2

AAR-UNI-c25c2f1e-42
0.245

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.243

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.242

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

PET-SGC-0f1d26ed-2
0.242

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Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1

TRY-UNI-714a760b-22
0.240

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1

CHR-SOS-363cfb78-2
0.240

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

MAR-TRE-a3327163-6
0.240

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Cc1nc(SCC(=O)Nc2sc(C)c(C)c2C#N)[nH]c(=O)c1CCO

MAR-TRE-a3327163-2
0.236

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CCCSCC(=O)C(C#N)C(=O)Nc1ccccc1F

JOH-UNI-c7afdb96-9
0.235

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.234

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.234

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Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]c(=O)c1CCO

MAR-TRE-a3327163-27
0.233

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.233

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

MAR-TRE-1c920f6f-96
0.231

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

MAR-TRE-0fda4e82-61
0.231

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CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-5e7d1b3e-29
0.231

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CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-4d77710c-29
0.231

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Cc1ccccc1CNc1ccccc1NC(=O)C(O)c1cccnc1

BAR-COM-4e090d3a-3
0.231

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Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O

TRY-UNI-1fd04853-3
0.229

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

MAR-TRE-c8530538-50
0.229

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.229

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Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-f5c2d31c-72
0.229

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.229

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CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C

MAR-TRE-a3327163-34
0.229

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

MAR-TRE-a3327163-80
0.228

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

MAR-TRE-1c920f6f-81
0.228

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Cc1cccn2c(CNC(=O)c3cnc(C4CC4)[nH]c3=O)cnc12

MAR-TRE-c8530538-41
0.227

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CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.226

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N#Cc1ccccc1NC(=O)Cc1c[nH]c2ncccc12

ANT-DIA-3c79be55-1
0.225

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CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.224

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

MAR-TRE-a3327163-21
0.223

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Cc1c(N)cncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-14
0.223

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.223

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.223

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

MAR-TRE-1c920f6f-20
0.223

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N#Cc1cncc(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1

BEN-DND-61647d40-4
0.222

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.222

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

MAR-TRE-0fda4e82-6
0.222

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Cc1ccccc1C(C)NC(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1

RED-RED-10c9212c-34
0.221

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Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.221

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

MAT-POS-b5746674-125
0.221

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Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.219

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

MAR-TRE-1c920f6f-95
0.219

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

MAR-TRE-1c920f6f-61
0.219

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1

CHR-SOS-363cfb78-7
0.219

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N#Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-21
0.219

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.219

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Cc1c(N)cncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-23
0.218

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1cccc(S(N)(=O)=O)c1

CHR-SOS-363cfb78-6
0.217

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C[C@@H](C(=O)Nc1cnccc1C#N)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-3
0.217

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.217

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1-c1ccccn1

THO-SYG-cc9e9a11-4
0.216

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.216

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CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21

MAR-TRE-04c86cea-22
0.216

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CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98
0.215

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.215

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.215

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N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.215

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CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.215

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:01:18 +0000