Molecule Details

MAR-TRE-1c920f6f-34 View Submission
N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1
Molecular Properties
SMILES:
N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1
MW: 294.06
Fraction sp3: 0.07
HBA: 6
HBD: 0
Rotatable Bonds: 4
TPSA: 75.6
cLogP: 3.3
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9240935961
MolPort: MolPort-004-216-307

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

MAR-TRE-14ce9fd6-28
0.690

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

MAR-TRE-1c920f6f-27
0.642

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

MAR-TRE-14ce9fd6-34
0.473

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N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.455

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

MAR-TRE-14ce9fd6-9
0.425

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

MAR-TRE-1c920f6f-31
0.392

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

MAR-TRE-1c920f6f-43
0.354

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

MAR-TRE-14ce9fd6-25
0.337

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Cc1ccncc1-c1nnc(Cc2cccc(C#N)c2)o1

ALP-POS-95b75b4d-13
0.337

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

MAR-TRE-14ce9fd6-16
0.319

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c1ccc(-c2cc(Sc3nnc(-c4ccncc4)o3)n3ncnc3n2)cc1

MAT-POS-ea426761-2
0.316

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

MAR-TRE-1c920f6f-39
0.310

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Cc1ccncc1-n1cc(Cc2cccc(C#N)c2)nn1

ALP-POS-95b75b4d-12
0.304

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

SAD-SAT-24589cd1-5
0.299

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Cn1c(SCc2cccc(C#N)c2)nc2sc3c(c2c1=O)CCC3

MAR-TRE-14ce9fd6-10
0.297

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

ANN-UNI-26382800-5
0.294

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CC1COC(CO)CN1Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

MAK-UNK-748f8b7a-9
0.282

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

TRY-UNI-714a760b-20
0.281

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.280

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N#Cc1ccc(CSc2nnc(COc3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-8
0.278

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N#Cc1cccc(CNc2ccc(O)cc2)c1

MIH-UNI-6b9ca91a-5
0.275

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N#Cc1cccc(CC(=O)Nc2cnccc2CN)c1

SAD-SAT-24589cd1-8
0.275

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CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.269

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N#Cc1cccc(CC(=O)Nc2cnccc2[N+](=O)[O-])c1

SAD-SAT-24589cd1-1
0.269

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

DAR-DIA-23aa0b97-4
0.267

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N#Cc1cccc(CN2C(=O)C(=O)c3cc(-c4cncc(C#N)c4)ccc32)c1

NAU-LAT-b0463c38-8
0.260

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

RAL-THA-2d450e86-12
0.255

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.253

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1

SAD-SAT-24589cd1-6
0.252

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CC(=O)N1CCC(c2ccncc2NC(=O)Cc2cccc(C#N)c2)CC1

SAD-SAT-24589cd1-9
0.248

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Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-19
0.247

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N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAT-POS-ee51dedd-1
0.241

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCNCC2)c1

MAK-UNK-748f8b7a-6
0.240

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N#Cc1cccc(CC(=O)Nc2cnccc2C2CCCNC2)c1

SAD-SAT-24589cd1-10
0.238

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N#Cc1cccc(CCc2ccnc(C3CCCN(C(=O)CCl)C3)c2)c1

WAR-XCH-bdd24732-19
0.238

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N#Cc1cccc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-6
0.237

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)NCc1cccc(C#N)c1

MIC-UNK-2744a8e2-1
0.236

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C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(C#N)c2)CC1

SEA-TRI-f93fcab4-1
0.235

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N#Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-40
0.233

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

JOR-UNI-61e7b1d5-2
0.233

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

WAR-XCH-eb7b662f-1
0.233

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

ANN-UNI-26382800-4
0.233

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

DAR-DIA-23aa0b97-5
0.233

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N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1

DAR-DIA-23aa0b97-18
0.232

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.232

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CC(=O)Nc1ccc(CCNC(=O)NCc2cccc(C#N)c2)cc1

AAR-UNI-c25c2f1e-56
0.232

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N#Cc1cccc(CN2C(=O)C(=O)c3cccc(Br)c32)c1

LOR-NOR-30067bb9-11
0.231

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.228

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N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-3
0.228

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N#Cc1cccc(CN2C(=O)C(=O)c3cc(-c4cccc(Cl)c4)ccc32)c1

NAU-LAT-b0463c38-9
0.228

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(C#N)c1

SAD-SAT-c989feaa-2
0.228

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N#Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-10dfa458-41
0.226

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.226

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N#C/C=C/C[C@H](c1cccc(Cl)c1)c1cccc(C#N)c1

MED-COV-4280ac29-36
0.225

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N#Cc1cccc(N(CCN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-16
0.222

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Cc1cc(CN(C(=O)Cc2cccc(C#N)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-6
0.221

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N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2

MAR-TRE-14ce9fd6-12
0.221

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

TRY-UNI-714a760b-22
0.221

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.220

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N#Cc1cccc(N(CCC(=N)N)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-7
0.220

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.220

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COC(=O)C1CC(Cc2cccc(C#N)c2)CCN1C(=O)CCl

MAK-UNK-10dfa458-42
0.218

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N#Cc1cccc(N(CN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-3
0.215

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

DAR-DIA-23aa0b97-19
0.214

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.214

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CC(Cn1ccnc1C#N)c1cccc(Cl)c1

AAR-RCN-78cf61f7-1
0.211

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

BEN-DND-61647d40-8
0.211

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c1ccc(-c2cc(Sc3nnc(-c4cccs4)o3)n3ncnc3n2)cc1

LON-WEI-4d77710c-76
0.210

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N#Cc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-14
0.210

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c1ccc(-c2cc(Sc3nnc(-c4cccs4)o3)n3ncnc3n2)cc1

LON-WEI-5e7d1b3e-76
0.210

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N#Cc1cccc(OCc2cccc(I)c2)c1

MAR-TRE-14ce9fd6-100
0.209

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.209

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N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-10
0.209

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

MAR-TRE-14ce9fd6-73
0.208

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Cc1ccncc1-c1nnc(Cc2cccc(F)c2)o1

ALP-POS-95b75b4d-14
0.208

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N#Cc1cccc(N(CCC2CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-9
0.208

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.207

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

MAR-TRE-14ce9fd6-52
0.207

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N#Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1

MAR-TRE-14ce9fd6-97
0.207

View
CC(C)(C)c1ccc(-c2nnc(Sc3cnc([N+](=O)[O-])s3)o2)cc1

LON-WEI-5e7d1b3e-65
0.206

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CC(C)(C)c1ccc(-c2nnc(Sc3cnc([N+](=O)[O-])s3)o2)cc1

LON-WEI-4d77710c-65
0.206

View
N#Cc1cccc(CN2CCN(S(=O)(=O)/C=C/CN3CCC3=O)CC2)c1

SEA-TRI-ec70a9dd-1
0.206

View
N#Cc1ccc(CSc2ccc3ccccc3n2)cc1

MAR-TRE-14ce9fd6-44
0.205

View
Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.204

View
N#C/C=C/C[C@@H](c1cccc(C#N)c1)c1ccc(Cl)s1

SEA-TRI-74689dea-1
0.204

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N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.204

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CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-28
0.204

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N#Cc1cccc(N(CCN2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-30
0.204

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COc1ccc2c(CSc3nnc(-c4ccoc4C)o3)cc(=O)oc2c1

KRI-MAR-d2e3ef86-8
0.204

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

GAB-REV-70cc3ca5-19
0.202

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

WAR-XCH-bdd24732-18
0.202

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

MAR-TRE-0fda4e82-10
0.202

View
Cc1ccncc1C(NC(=O)NCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-8
0.202

View
Cc1ccncc1C(NC(=O)CCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-11
0.202

View
N#Cc1cccc(N(CCN2CCNCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-26
0.202

View
CC(C)(C)c1ccc(N(C(=O)c2cccc(C#N)c2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-33
0.202

View
O=[N+]([O-])c1cnc(Sc2nnc(-c3ccc(Cl)cc3)o2)s1

LON-WEI-4d77710c-67
0.200

View
O=[N+]([O-])c1cnc(Sc2nnc(-c3ccc(Cl)cc3)o2)s1

LON-WEI-5e7d1b3e-67
0.200

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

MAR-TRE-14ce9fd6-41
0.200

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N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-1
0.200

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:19:17 +0000