isotretinoin

Ligand id: 7600

Name: isotretinoin

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Structure and Physico-chemical Properties

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 Synthetic organic
Approved drug? Yes (FDA (1982))
IUPAC Name
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid
International Nonproprietary Names
INN number INN
4617 isotretinoin
Synonyms
13-cis retinoic acid
Database Links
CAS Registry No. 4759-48-2
ChEMBL Ligand CHEMBL547
DrugBank Ligand DB00982
GtoPdb PubChem SID 223365935
NURSA Ligand 10.1621/NDJZFRT4P4
PubChem CID 5282379
Search Google for chemical match using the InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-N
Search Google for chemicals with the same backbone SHGAZHPCJJPHSC
Search PubMed clinical trials isotretinoin
Search PubMed titles isotretinoin
Search PubMed titles/abstracts isotretinoin
Search UniChem for chemical match using the InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-N
Search UniChem for chemicals with the same backbone SHGAZHPCJJPHSC
Wikipedia Isotretinoin
Comments
Isotretinoin is a retinoid type drug ie it is a vitamin A-like molecule. It is the endogenous agonist for retinoic acid receptors (RARs).