chenodeoxycholic acid

Ligand Id: 608
Ligand name chenodeoxycholic acid
Abbreviated name CDCA

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 77.76
Molecular weight 392.29
XLogP 6.18
No. Lipinski's rules broken 1

Molecular properties generated using the CDK


Classification
Compound class Metabolite or derivative
Approved drug? Yes (source: FDA (1983))
IUPAC Name
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
International Nonproprietary Names
INN number INN
4391 chenodeoxycholic acid
Synonyms
Chenix®
chenodeoxycholate
Chenodiol®
Database Links
CAS Registry No. 474-25-9
ChEBI CHEBI:16755
ChEMBL Ligand CHEMBL240597
DrugBank Ligand DB06777
Human Metabolome Database HMDB00518
NURSA Ligand 10.1621/H7NZZJBHW4
PharmGKB Drug PA451837
PubChem CID 10133
RCSB PDB Ligand JN3
Search Google for chemical match using the InChIKey RUDATBOHQWOJDD-BSWAIDMHSA-N
Search Google for chemicals with the same backbone RUDATBOHQWOJDD
Search PubMed clinical trials chenodeoxycholic acid
Search PubMed titles chenodeoxycholic acid
Search PubMed titles/abstracts chenodeoxycholic acid
Wikipedia Chenodeoxycholic_acid
Comments
Farnesoid X receptor (bile acid receptor FXR) agonist