Molecule Details

CLI-TLC-bf000c24-1 View Submission
COc1ccc(C#N)cc1C(=O)N[C@H](C=O)C1CC1
Molecular Properties
SMILES:
COc1ccc(C#N)cc1C(=O)N[C@H](C=O)C1CC1
MW: 258.1
Fraction sp3: 0.36
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 79.19
cLogP: 1.27
Covalent Warhead: ✗
Covalent Fragment: ✗

aldehyde

aldehyde

Aldehydes

Filter38_aldehyde

aldehyde

aldehyde

Aldehyde

COc1ncc(Cl)cc1C(=O)N[C@H](C=O)C1CC1

CLI-TLC-7c865d89-1
0.427

View
C#Cc1cc(C(=O)N[C@H](C=O)C2CC2)c(C(=O)OC)cn1

CLI-TLC-d1d1c3aa-1
0.410

View
COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-4
0.299

View
CNC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)ccc1OC

MAR-TRE-fd17a9b8-100
0.298

View
CNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-47
0.298

View
O=C[C@@H](NC(=O)c1cc(Cl)ccc1O)[C@@H]1CC1(Cl)Cl

CLI-TLC-a809b4cd-1
0.287

View
COc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-8
0.286

View
COc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-46
0.267

View
COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)C1CC1

DAR-DIA-8e329c92-4
0.265

View
COc1ccc(S(=O)(=O)NCCCN(C)C)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-83
0.264

View
N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1

PHI-UNK-c3ab17cb-1
0.264

View
CCNc1ccc(C#N)cc1C(=O)N1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-7
0.262

View
CNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC

MAR-TRE-fd17a9b8-82
0.261

View
COc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-95
0.261

View
CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-17
0.258

View
CCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-50
0.256

View
CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.254

View
CNC(=O)c1ccc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-10799360-22
0.253

View
COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-49
0.250

View
CCCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-22
0.245

View
Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@H]1C[C@@H]1CO

CLI-TLC-c32d07cb-1
0.242

View
Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@@H]1C[C@H]1CO

CLI-TLC-e39570bf-1
0.242

View
COc1ccc(C(C)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-32
0.241

View
CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1

JAN-GHE-fd8d85a5-8
0.236

View
N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

ANT-OPE-3d7cb11b-3
0.232

View
N#Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-fe7487f8-1
0.232

View
N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-4b32601a-2
0.232

View
COc1ccncc1NC(=O)C(C)(C)c1cc(F)cc(C#N)c1

BAR-COM-0f94fc3d-45
0.232

View
CCNC(=O)c1cc(S(=O)(=O)NCc2cccnc2)ccc1OC

MAR-TRE-fd17a9b8-90
0.232

View
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-53
0.230

View
COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.229

View
Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-1e397c67-1
0.228

View
Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-13
0.228

View
COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.227

View
Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.226

View
CCNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC

MAR-TRE-fd17a9b8-60
0.226

View
Cc1c(C#N)nc2ccc3n2c1[C@H](N[C@H](C=O)C1CC1)OC3

CLI-TLC-c9509d6c-1
0.224

View
COc1ccc([C@H](NC(=O)c2cccc(-n3ncc(C#N)c3N)c2)C(F)(F)F)cc1F

UNK-CYC-68f84b31-9
0.222

View
Cc1ccncc1C(NS(=O)(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-5
0.221

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

MIC-UNK-2744a8e2-1
0.221

View
COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC

MAR-TRE-be9ff7d2-3
0.221

View
Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-2c708b29-5
0.219

View
Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-aa221fbf-1
0.219

View
CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.217

View
CCC(=O)N1CCN(Cc2cc(C#N)ccc2C(C)(O)F)CC1

JON-UIO-066ce08b-10
0.217

View
COc1cccc2[nH]c(=O)cc(C(=O)NCCOc3ccccc3OCC3CC3)c12

EDJ-MED-bbe8e3da-2
0.217

View
C=CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-10
0.216

View
Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.214

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

MAK-UNK-10dfa458-42
0.214

View
CC(NCc1ccc(C#N)cc1)C1CCOC1

MAK-UNK-be3f299e-6
0.214

View
COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-40
0.214

View
COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-41
0.214

View
CCNc1ccc(C#N)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-2
0.213

View
COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2

MAR-UCB-195bc32d-33
0.212

View
COc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-5
0.211

View
COc1ccccc1O[C@H]1CC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-4
0.210

View
Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.209

View
COc1ccc(OC)c(C(O)C(C)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-64
0.209

View
COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.209

View
COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1

MAR-TRE-9d18ae8c-86
0.208

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.208

View
COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCC1

DAR-DIA-8e329c92-5
0.208

View
COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-8
0.207

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

MAR-TRE-0fda4e82-81
0.207

View
COc1cc(Cl)cc(OC(=O)Nc2nncn2C2CC2)c1

JAN-GHE-f4ca5a00-6
0.207

View
N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.207

View
COc1ccccc1OCC(CC(C)C)NC(=O)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-6
0.206

View
COc1ccccc1NC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-5
0.206

View
C=CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-11
0.205

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

PAT-UNK-b2d83456-1
0.205

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.205

View
Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C#N)cn2)cc1

MAK-UNK-752736de-11
0.205

View
N#Cc1ccc(N2CC(NC(=O)c3ccc(Cl)cc3)C2)cc1

RIT-AID-1c9a4e61-1
0.205

View
Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.205

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.205

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.205

View
Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.205

View
O=CNc1ccc(C(=O)NC(c2ccccc2)C2CCOCC2)cc1

RED-RED-10c9212c-47
0.204

View
COc1ccc(F)cc1NC(=O)NC(CO)c1cccc(F)c1

WIL-UNI-1faa9b10-9
0.204

View
C#CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-5
0.204

View
Cc1ccncc1C(NC(=O)NC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-3
0.204

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)/C(C#N)=C\C2CC2)cc1OC

JOH-MR_-42fa5481-6
0.204

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

MAR-TRE-0fda4e82-74
0.203

View
N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.203

View
COc1cc(C2(C#N)CCCC2)ccc1O

MAR-TRE-14ce9fd6-32
0.203

View
CC(O)CC(=O)NCCCc1ccc(C#N)cc1

NEL-UNI-1464a899-8
0.202

View
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-69
0.202

View
CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.202

View
CCNc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-3
0.202

View
COc1ccccc1OC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-9
0.202

View
COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-38
0.202

View
Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.202

View
N#Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-15
0.202

View
COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-39
0.202

View
COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12

ALP-POS-c59291d4-7
0.202

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

MAR-TRE-1c920f6f-97
0.200

View
CC1CC(CNCNc2ccc(C#N)cn2)CC(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-af83ef51-24
0.200

View
COc1ccc(C(NC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-799db12b-79
0.200

View
COc1cc2c(cc1F)CCC2NC(=O)c1cncnc1

MAR-TRE-4f781e27-18
0.200

View
N#Cc1cccc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c1

DAR-DIA-3e9bbd81-7
0.200

View

Discussion:

Contributor: Clinton Threlfall, TLCT - Fri, 09 Jul 2021 13:32:01 +0000