chenodeoxycholic acid

Ligand Id: 608
Ligand name chenodeoxycholic acid

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
CDCA
chenodeoxycholate
Database Links
CAS Registry No. 474-25-9
ChEBI CHEBI:16755
ChEMBL Ligand CHEMBL240597
DrugBank Ligand DB06777
Human Metabolome Database HMDB00518
NURSA Ligand 1015
PharmGKB Drug PA451837
PubChem CID 10133
RCSB PDB Ligand IU5, 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
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Wikipedia Chenodeoxycholic_acid
ZINC ZINC03914808
Comments
Farnesoid X receptor (bile acid receptor FXR) agonist