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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL134342
CHEMBL134342
Compound Name LIPOIC ACID
ChEMBL Synonyms Tioctic Acid
Max Phase 0
Trade Names
Molecular Formula C8H14O2S2

Additional synonyms for CHEMBL134342 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCC[C@@H]1CCSS1
Standard InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,( ...
Download InChI
Standard InChI Key AGBQKNBQESQNJD-SSDOTTSWSA-N

Structural Alerts

There are 8 structural alerts for CHEMBL134342. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL134342

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
206.3 206.0435 2.26 5 87.9 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.75 - 2.53 -.09 0 12 0.55

Compound Cross References

ChemSpider ChemSpider:AGBQKNBQESQNJD-SSDOTTSWSA-N
PubChem SID: 29215172 SID: 50107042 SID: 90340763
Wikipedia Lipoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL134342



ACToR 62-46-4 1200-22-2
BindinDB 50106731
ChEBI 30314
eMolecules 523380
FDA SRS VLL71EBS9Z
Guide to Pharmacology 4822
Human Metabolome Database HMDB01451
IBM Patent System 8E73606F79F6C4007B94B7311D907ADD
IBM Patents WO2002076931A1 WO2002083124A1 US7582662 WO2000055177A2 EP1901721A1 US20060247247 US20030050231 US20090012093 US7175836 WO2008150899A1 WO2007064755A2 EP1739132A2 US20070287746 US20030124228 US6260715 EP1382964A1 EP1895987A2 WO2006113529A2 US20090062207 EP1314437A1 WO2003079403A2 US20060121016 US20040247540 WO2002082432A1 US7074889 US4554349 US20080187621 WO2005028496A2 US5691379 EP1171626A1 WO2003060019A1 EP1506178A2 US20090016974 EP1047397B1 EP2114516A1 EP1085083A1 US6436414 EP1116036A1 US20020012641 US20090260803 US20070183989 EP1591120A1 EP2182960A1 WO2007031793A2 US20090280129 WO2007002294A2 WO2001055387A1 US20070264210 EP1166761A1 EP1224178A1 EP1945199A1 US20030165551 US7691907 US6001825 US20090306163 US20050106103 US7201927 US20060280794 WO2007025079A2 WO2009086070A2 US20060110352 EP2265375A1 WO2009123735A1 US20020013481 US20100266518 WO2005089765A1 US7528125 WO2007047486A2 WO2005115311A1 WO2010111745A1 US7479498 US7259296 EP1838726A1 EP1303475B1 EP0728841B1 US6476195 US20080274068 WO2008082736A2 US20050043394 US6914047 US20070161077 US20100168018 US20100278793 US20100018873 WO2009140602A2 US20070117964 US20070248633 US20060122282 US20080076828 US20060134155 WO2006023710A2 US20100227867 US20100256100 WO2010091690A2 US20040018503 US20040157316 US20020035249 EP1928401A1 EP1093337B1 US20100278762
KEGG Ligand C16241
Mcule MCULE-5119858094 MCULE-3939318333
Nikkaji J9.331I
PDBe LPA
PubChem 6112
PubChem: Thomson Pharma 15171830 15171829
Recon lipoate
SureChEMBL SCHEMBL7924

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/AGBQKNBQESQNJD-SSDOTTSWSA-N spacer
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