etretinate

Ligand id: 7599

Name: etretinate

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 35.53
Molecular weight 354.22
XLogP 6.77
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1986))
Withdrawn drug? Yes
IUPAC Name
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
International Nonproprietary Names
INN number INN
4658 etretinate
Synonyms
Ro-109359 | Tegison®
Database Links
CAS Registry No. 54350-48-0
ChEMBL Ligand CHEMBL464
DrugBank Ligand DB00926
GtoPdb PubChem SID 223365934
PubChem CID 5282375
Search Google for chemical match using the InChIKey HQMNCQVAMBCHCO-DJRRULDNSA-N
Search Google for chemicals with the same backbone HQMNCQVAMBCHCO
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Search UniChem for chemical match using the InChIKey HQMNCQVAMBCHCO-DJRRULDNSA-N
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Wikipedia Etretinate
Comments
Etretinate is a highly lipophilic second-generation retinoid. Its use has largely been discontinued as it was discovered to be a long-acting teratogen, with detectable levels in plasma up to three years post-therapy.