Molecule Details

MAR-TRE-14ce9fd6-40 View Submission
N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2
Molecular Properties
SMILES:
N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2
MW: 306.09
Fraction sp3: 0.24
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 65.36
cLogP: 3.61
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8253483169
MolPort: MolPort-000-925-460

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

MAR-TRE-1c920f6f-61
0.568

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.538

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C=CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-75
0.507

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.493

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.483

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

MAR-TRE-1c920f6f-38
0.474

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

MAR-TRE-14ce9fd6-76
0.474

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.474

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N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2

MAR-TRE-14ce9fd6-12
0.447

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.443

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

MAR-TRE-0fda4e82-13
0.425

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C=CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-79
0.425

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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.412

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

MAR-TRE-1c920f6f-19
0.411

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.405

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.404

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

MAR-TRE-14ce9fd6-19
0.402

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

MAR-TRE-1c920f6f-25
0.398

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.398

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

MAR-TRE-14ce9fd6-20
0.398

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

MAR-TRE-0fda4e82-68
0.396

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

MAR-TRE-14ce9fd6-22
0.388

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N#Cc1cc2c(nc1SCCC1OCCO1)CCCC2

MAR-TRE-14ce9fd6-14
0.382

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

MAR-TRE-14ce9fd6-11
0.379

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

MAR-TRE-1c920f6f-86
0.375

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

MAR-TRE-1c920f6f-56
0.374

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

MAR-TRE-1c920f6f-17
0.367

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

MAR-TRE-1c920f6f-15
0.359

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

MAR-TRE-14ce9fd6-7
0.354

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

MAR-TRE-1c920f6f-11
0.351

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.350

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

MAR-TRE-14ce9fd6-6
0.347

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

MAR-TRE-1c920f6f-1
0.340

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

MAR-TRE-0fda4e82-36
0.337

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

MAR-TRE-1c920f6f-58
0.337

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

MAR-TRE-14ce9fd6-5
0.330

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.327

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.325

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N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2

MAR-TRE-14ce9fd6-46
0.319

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.313

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.306

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O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.300

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

MAR-TRE-1c920f6f-68
0.293

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.283

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ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1

MAR-TRE-87acfbcc-73
0.278

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

MAR-TRE-1c920f6f-65
0.276

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Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1

MAR-TRE-8a25d817-28
0.275

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O=C(NCCSc1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-58
0.273

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

MAR-TRE-6c5ef77a-27
0.270

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CCN(C)CNc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-2
0.267

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O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1

RED-RED-10c9212c-19
0.267

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

MAR-TRE-1c920f6f-16
0.266

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O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.260

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

MAR-TRE-1c920f6f-13
0.258

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

MAR-TRE-a3327163-9
0.257

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.255

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.253

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Oc1ccccc1CNc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-25
0.250

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

MAR-TRE-1c920f6f-85
0.250

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O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.248

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FC(F)c1ccccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-5
0.247

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.247

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CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.245

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O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.245

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O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1

AAR-UNI-c25c2f1e-52
0.243

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O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-41
0.242

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COc1ccc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-37
0.242

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O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.241

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O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-83
0.241

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-30
0.240

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CS(=O)(=O)c1ccc(CNc2nc3ccccc3[nH]2)s1

JAR-KUA-672ec752-12
0.237

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O=C(Nc1nc2ccccc2[nH]1)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3fc1724e-8
0.237

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FC(F)(F)COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-16
0.235

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COc1cc(C)c[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-34
0.235

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.235

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c1ccc(Oc2ccccc2CNc2nc3ccccc3[nH]2)nc1

MAK-UNK-1bb0b7ee-9
0.233

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

MAR-TRE-0fda4e82-12
0.232

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O=c1[nH]cccc1CNc1nc2ccccc2[nH]1

SWA-SYN-40d44a84-4
0.232

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Oc1ccc(CN2CCNCC2)cc1CNc1nc2ccccc2[nH]1

MAK-UNK-1ac43cfa-1
0.229

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.229

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.229

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COCCCOc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1

MAR-TRE-143fb005-19
0.229

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

MAR-TRE-14ce9fd6-70
0.228

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.227

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

MAR-TRE-14ce9fd6-33
0.224

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.224

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COCCCOc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-24
0.224

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O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nc3nc4ccccc4[nH]3)c2)N1

ALP-POS-a30bcdb4-2
0.224

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O=S1(=O)CC(Oc2ccccc2CNc2nc3ccccc3[nH]2)C1

MAK-UNK-1bb0b7ee-12
0.223

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccc1CNc1nc2ccccc2[nH]1

MAK-UNK-1bb0b7ee-14
0.223

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COc1cc(CS)[n+](-c2nc3ccccc3[nH]2)cc1C

MAR-TRE-143fb005-29
0.222

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.222

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O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.221

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O=C1CCCCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1

COM-UCB-1ef4e90e-3
0.220

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O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-2
0.220

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

MAR-TRE-14ce9fd6-48
0.220

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Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.218

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Cc1c[n+](-c2nc3ccccc3[nH]2)c(CS)cc1OCC(F)(F)F

MAR-TRE-143fb005-14
0.217

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O=C(Nc1ccccc1Sc1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-12
0.217

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-25
0.214

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Discussion:

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