Molecule Details

MAR-TRE-6c5ef77a-67 View Submission
COc1ccc(NC(=O)CSc2ncccc2C#N)cc1
Molecular Properties
SMILES:
COc1ccc(NC(=O)CSc2ncccc2C#N)cc1
MW: 299.07
Fraction sp3: 0.13
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 75.01
cLogP: 2.69
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-7844544813
MolPort: MolPort-002-315-102

CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.791

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CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.757

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

MAR-TRE-0fda4e82-76
0.750

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.727

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.716

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

MAR-TRE-0fda4e82-72
0.708

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.697

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.653

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N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1

MAR-TRE-6c5ef77a-46
0.616

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.616

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.613

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.605

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1F

MAR-TRE-1c920f6f-30
0.605

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N#Cc1cccnc1SCC(=O)Nc1cccc(F)c1

MAR-TRE-0fda4e82-47
0.587

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.587

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1

MAR-TRE-6c5ef77a-51
0.584

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.584

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.573

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.566

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

MAR-TRE-a3327163-82
0.566

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.562

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.560

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

MAR-TRE-0fda4e82-89
0.558

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

MAR-TRE-a3327163-71
0.556

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.554

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.553

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.539

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.538

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

MAR-TRE-a3327163-88
0.532

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

MAR-TRE-0fda4e82-90
0.532

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

MAR-TRE-6c5ef77a-96
0.525

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.515

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.506

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.494

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

MAR-TRE-1c920f6f-97
0.468

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

MAR-TRE-6c5ef77a-16
0.464

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.449

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Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.438

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Cn1ccnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-42
0.423

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CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)nc1O

MAR-TRE-f5c2d31c-76
0.415

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

MAR-TRE-1c920f6f-75
0.410

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CCCOc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1

MAR-TRE-6c5ef77a-35
0.409

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N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.391

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

MAR-TRE-a3327163-43
0.390

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

MAR-TRE-1c920f6f-100
0.388

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

MAR-TRE-0fda4e82-31
0.386

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

MAR-TRE-1c920f6f-20
0.384

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COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.383

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N#Cc1ccc(NC(=O)CSc2cnn[nH]2)cc1

MAR-TRE-0fda4e82-11
0.380

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

MAR-TRE-6c5ef77a-74
0.376

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COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.374

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COc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1

MAR-TRE-0fda4e82-59
0.374

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Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-53
0.370

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COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1

MAR-TRE-3e4e6814-98
0.364

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

MAR-TRE-1c920f6f-95
0.360

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

MAR-TRE-0fda4e82-81
0.358

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CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-32
0.357

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

MAR-TRE-6c5ef77a-25
0.356

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.354

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

MAR-TRE-1c920f6f-65
0.352

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

MAR-TRE-14ce9fd6-7
0.347

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

MAR-TRE-1c920f6f-19
0.347

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N#Cc1ccc(NC(=O)CSc2nnc[nH]2)cc1

MAR-TRE-0fda4e82-14
0.341

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.341

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N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.341

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

MAR-TRE-14ce9fd6-6
0.340

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

MAR-TRE-d0525fbf-93
0.337

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CCc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-59
0.333

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CC(=O)Nc1ccc(NC(=O)CSc2nccc(O)n2)cc1

MAR-TRE-f5c2d31c-10
0.333

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

MAR-TRE-14ce9fd6-78
0.333

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

MAR-TRE-0fda4e82-96
0.330

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

MAR-TRE-6c5ef77a-92
0.330

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

MAR-TRE-6c5ef77a-40
0.330

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.325

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.325

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

MAR-TRE-f5c2d31c-6
0.323

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

MAR-TRE-6c5ef77a-47
0.323

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N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.320

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.320

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COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-17
0.320

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.318

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COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1

MAR-TRE-fd17a9b8-97
0.317

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.316

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

MAR-TRE-a3327163-24
0.315

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C=CC(=O)N(CC(=O)Nc1ccc(OC)cc1)c1ccc(C(F)(F)F)cc1

RAL-MED-9a5eb9cb-13
0.315

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N#Cc1ccsc1NC(=O)CSc1nc[nH]n1

MAR-TRE-a3327163-35
0.314

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

MAR-TRE-1c920f6f-94
0.310

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COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1

MAR-TRE-f5c2d31c-97
0.310

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1

MAR-TRE-b77b7921-57
0.308

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1

MAR-TRE-04c86cea-67
0.308

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1

MAR-TRE-d0525fbf-25
0.308

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C=CC(=O)NC(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-7
0.307

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.307

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.306

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1

MAR-TRE-d0525fbf-31
0.305

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C=CC(=O)N(c1ccccn1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

BRU-LEF-e1854a6f-1
0.300

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

MAR-TRE-a3327163-18
0.299

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C

MAR-TRE-6c5ef77a-68
0.298

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C=CC(=O)N(C)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-6
0.297

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:27:32 +0000