Molecule Details

MAR-TRE-14ce9fd6-87 View Submission
N#Cc1ccccc1COC(=O)c1ccccn1
Molecular Properties
SMILES:
N#Cc1ccccc1COC(=O)c1ccccn1
MW: 238.07
Fraction sp3: 0.07
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 62.98
cLogP: 2.31
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5021651271
MolPort: MolPort-001-011-240

Ester

N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.424

View
COc1cc(CO)ccc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-93
0.347

View
COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.333

View
O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.324

View
N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.312

View
N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-13
0.310

View
N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.301

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.291

View
CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12

GAB-REV-4a4e2ff3-13
0.284

View
N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-40
0.277

View
N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.276

View
Cc1ccc(S(=O)(=O)NCc2ccccc2C#N)c(C)c1

WAR-XCH-79d12f6e-2
0.275

View
C#CC(=O)OCN1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-14
0.272

View
Cc1ccc(C)c(S(=O)(=O)NCc2ccccc2C#N)c1

WAR-XCH-79d12f6e-11
0.272

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

ANT-DIA-3c79be55-1
0.271

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

MAR-TRE-0fda4e82-72
0.270

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

MAR-TRE-0fda4e82-76
0.267

View
Oc1ccccn1

AAR-POS-0daf6b7e-37
0.264

View
N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.261

View
N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.256

View
COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.256

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

MAR-TRE-1c920f6f-10
0.256

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

MAR-TRE-14ce9fd6-43
0.256

View
N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.253

View
CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.253

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.253

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

MAR-TRE-1c920f6f-47
0.253

View
COc1ccc([N+](=O)[O-])cc1COC(=O)c1cnc2ccccc2n1

RED-RED-10c9212c-30
0.253

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

MAR-TRE-6c5ef77a-66
0.250

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

MAR-TRE-6c5ef77a-93
0.250

View
N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.250

View
N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.247

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

MAR-TRE-0fda4e82-12
0.247

View
N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.247

View
N#Cc1ccccc1CNC1(C#Cc2cccnc2)CCCCC1

WAR-XCH-b0339bbe-14
0.244

View
C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.244

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

MAR-TRE-14ce9fd6-37
0.244

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

MAR-TRE-6c5ef77a-26
0.244

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.244

View
COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.241

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

MAR-TRE-1c920f6f-44
0.239

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

MAR-TRE-0fda4e82-47
0.239

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

MAR-TRE-14ce9fd6-27
0.239

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

MAR-TRE-6c5ef77a-14
0.239

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

MAR-TRE-6c5ef77a-64
0.236

View
C=C(CC)N(C(=O)c1ccccn1)c1ccc(OC)c(OC)c1

JON-UNI-93996c9d-2
0.235

View
C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.235

View
N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.235

View
N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-43
0.235

View
N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.235

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

MAR-TRE-1c920f6f-75
0.235

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

MAR-TRE-0fda4e82-38
0.234

View
N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.233

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccn1

MAK-UNK-1bb0b7ee-7
0.233

View
CN(C(=O)c1ccccn1)c1ccc2c(c1)OCO2

JON-UNI-93996c9d-5
0.232

View
O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1

MAR-TRE-92684b97-6
0.231

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

MAR-TRE-6c5ef77a-51
0.231

View
CCOC(=O)C1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-44
0.231

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

MAR-TRE-6c5ef77a-96
0.231

View
N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.230

View
CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.230

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.230

View
CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.229

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

MAR-TRE-6c5ef77a-58
0.228

View
N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.228

View
N#Cc1ccccc1OCCN1CCN(CCO)CC1

MAR-TRE-a3327163-64
0.228

View
N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.228

View
O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.228

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

MAR-TRE-6c5ef77a-46
0.227

View
CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.227

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

MAR-TRE-6c5ef77a-20
0.227

View
N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.227

View
N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.227

View
CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

JON-UIO-066ce08b-1
0.227

View
N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.225

View
CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.225

View
N#Cc1ccccc1CN(C1CCC(O)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-2
0.224

View
CC1(C)NC(=O)N(CCCCOc2ccccc2C#N)C1=O

MAR-TRE-a3327163-59
0.224

View
N#Cc1cnn(-c2ccccc2NC(=O)Cc2ccn[nH]2)c1N

BAR-COM-4e090d3a-14
0.223

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

MAR-TRE-6c5ef77a-33
0.222

View
N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.222

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

MAR-TRE-0fda4e82-89
0.222

View
O=C(OCc1ccccc1Cl)c1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-31
0.221

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

MAR-TRE-1c920f6f-96
0.220

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

MAR-TRE-0fda4e82-90
0.220

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

MAR-TRE-1c920f6f-26
0.220

View
N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O

GER-UNI-cfb91824-1
0.220

View
O=C(/C=C/c1cnc2ccccc2n1)c1ccccn1

DRV-DNY-ae159ed1-17
0.220

View
N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.219

View
N#Cc1c(NC(=O)CSc2ccccn2)sc2c1CCCCC2

MAR-TRE-14ce9fd6-36
0.219

View
CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1

ANT-DIA-3c79be55-3
0.219

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

MAR-TRE-6c5ef77a-37
0.218

View
CC1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-1c920f6f-76
0.218

View
COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.218

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

MAR-TRE-0fda4e82-29
0.217

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

MAR-TRE-1c920f6f-30
0.217

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

MAR-TRE-1c920f6f-49
0.217

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(COC(=O)c2ccccc2)C1

NIC-BIO-96ee2ca4-2
0.217

View
N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.217

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

THO-SYG-cc9e9a11-4
0.216

View

Discussion:

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