alitretinoin

Ligand Id: 2645
Ligand name alitretinoin

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 37.3
Molecular weight 300.21
XLogP 6.25
No. Lipinski's rules broken 1

Molecular properties generated using the CDK


Classification
Compound class Metabolite or derivative
Approved drug? Yes (source: FDA (1999))
DrugBank groups approved
IUPAC Name
(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid
International Nonproprietary Names
INN number INN
7781 alitretinoin
Synonyms
9-cis-retinoic acid
Database Links
BindingDB Ligand 31892
CAS Registry No. 5300-03-8 (source: Scifinder)
ChEBI CHEBI:50648
ChEMBL Ligand CHEMBL705
DrugBank Ligand DB00523
NURSA Ligand li25, 1017, li42
PharmGKB Drug PA451746, PA450128, PA164746900
PubChem CID 449171
RCSB PDB Ligand REA
Search Google for chemical match using the InChIKey SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Search Google for chemicals with the same backbone SHGAZHPCJJPHSC
Search PubMed clinical trials alitretinoin
Search PubMed titles alitretinoin
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Wikipedia Alitretinoin
ZINC ZINC12661824
Comments
Alitretinoin ia an important regulator of gene expression during normal growth and development, as well as in neoplasms. Alitretinoin is a retinoid receptor agonist.