Molecule Details

MAR-TRE-a3327163-67 View Submission
CSc1nc(N)nc(SCc2cccnc2)c1C#N
Molecular Properties
SMILES:
CSc1nc(N)nc(SCc2cccnc2)c1C#N
MW: 289.05
Fraction sp3: 0.17
HBA: 7
HBD: 1
Rotatable Bonds: 4
TPSA: 88.48
cLogP: 2.34
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9813613962
MolPort: MolPort-008-343-522

aniline

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

MAR-TRE-a3327163-90
0.621

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.544

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

MAR-TRE-6c5ef77a-7
0.456

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CSc1nc(N)nc(SCC(=O)c2ccc(Cl)s2)c1C#N

MAR-TRE-a3327163-17
0.423

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-47
0.410

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-f5c2d31c-6
0.410

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.405

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.388

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.386

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

MAR-TRE-a3327163-38
0.368

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

MAR-TRE-f5c2d31c-61
0.333

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

MAR-TRE-14ce9fd6-57
0.312

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.293

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.286

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.280

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.280

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

MAR-TRE-14ce9fd6-77
0.275

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

MAR-TRE-14ce9fd6-50
0.272

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

MAR-TRE-0fda4e82-23
0.267

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.267

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.267

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Cl[Au+]=c1n(Cc2cccnc2)ccn1Cc1cccnc1

MAR-TRE-d3c2bf0e-55
0.264

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

MAR-TRE-0fda4e82-24
0.263

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.263

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

MAR-TRE-a3327163-55
0.255

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

MAR-TRE-14ce9fd6-65
0.253

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.253

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.253

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.253

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

MAR-TRE-14ce9fd6-23
0.253

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.253

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29
0.253

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

MAR-TRE-1c920f6f-81
0.247

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N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.244

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[O-][S+](Cc1cccnc1)Cc1cccc(Cl)c1

MIC-UNK-5ce21166-1
0.244

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.241

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.240

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CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1

MAT-POS-3d050446-1
0.239

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NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O

DAR-DIA-43a5904b-6
0.237

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NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-5
0.237

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N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.235

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-1
0.234

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

MAR-TRE-a3327163-76
0.234

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.234

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.232

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N#Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-2
0.230

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.230

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.230

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CS(=O)(=O)NCc1cc2ccc(CS(N)(=O)=O)cc2nc1Cc1cccnc1

MIH-UNI-3396182e-9
0.229

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.228

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.228

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CCc1c(C)nc2n(c1=O)CN(Cc1cccnc1)CN2c1ccc(F)cc1

MAT-POS-b5746674-127
0.228

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NCCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-13
0.228

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.227

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

MAR-TRE-87acfbcc-17
0.227

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.227

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.227

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C=CC(=O)NC(C(=O)NCCC)c1cccnc1

NIM-UNI-bb9030bf-6
0.226

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Cc1nc(C)c(CC(=O)NC(C)Cc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-66
0.226

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ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.225

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O=S(=O)(CCc1ccccc1)Nc1cccnc1

NAU-LAT-445f63e5-1
0.225

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

MAR-TRE-0fda4e82-10
0.224

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C[C@H](C#N)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-21
0.224

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Cc1ccncc1NC(=N)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-6
0.224

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(I)c1

DAR-DIA-43a5904b-3
0.223

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CN1CCCCCCN(Cc2cccnc2)[C@H]2CCC[C@H]2C1=O

MAT-POS-ea426761-26
0.223

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

MAR-TRE-1c920f6f-96
0.223

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.222

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

MAR-TRE-14ce9fd6-48
0.222

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O=C1C(c2cccc(Cl)c2)N(Cc2ccccc2)CCN1c1cccnc1

ERI-UCB-ce40166b-24
0.222

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.221

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

MAR-TRE-a3327163-36
0.221

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N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.221

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N=C(Nc1ccc(F)cc1)Nc1cccnc1

ISA-SCH-8e98219b-1
0.221

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CSc1ccc(CN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1C#N

ALP-POS-b0bc6a46-20
0.220

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CSc1ccc(CN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1C#N

ALP-POS-02c6a514-35
0.220

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CC(C)(C)c1ccc(N(C(=O)CC#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-7d68125a-4
0.220

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Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1

STE-UNK-28609fce-1
0.220

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O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1cccnc1

MAR-TRE-04c86cea-50
0.220

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.220

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CC(C)CCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-14
0.219

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

MAR-TRE-2fd8122f-69
0.218

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

MAR-TRE-0fda4e82-30
0.218

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CS(=O)(=O)NCCN(C(=O)Cc1cccnc1)c1cccc2cc[nH]c12

DUN-NEW-f8ce3686-20
0.218

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CS(=O)(=O)NCCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-3
0.218

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.217

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Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.217

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NCCCCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-12
0.217

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.216

View
N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-39
0.216

View
N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-24
0.216

View
CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.216

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Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1

MAR-TRE-fd17a9b8-80
0.216

View
CS(=O)(=O)Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-20
0.216

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1c[nH]cn1

BRU-THA-92256091-11
0.215

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-33
0.214

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CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.214

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.214

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N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1

JAN-UNI-2e92c4b1-1
0.214

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.214

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:50:32 +0000