Molecule Details
| InChIKey | SHGAZHPCJJPHSC-XFYACQKRSA-N |
|---|---|
| Compound Name | Isotretinoin |
| Canonical SMILES | CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.43 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00982 |
|---|---|
| Drug Name | Isotretinoin |
| CAS Number | 4759-48-2 |
| Groups | approved investigational |
| ATC Codes | D10AD04 D10AD54 D10BA01 |
| Description | Isotretinoin is a retinoid derivative of vitamin A used in the treatment of severe recalcitrant acne.[Label] It was most widely marketed under the brand name Accutane, which has since been discontinued.[L6574] Isotretinoin is associated with major risks in pregnancy and is therefore only available u... |
Categories: Agents Causing Muscle Toxicity Alkenes Anti-Acne Preparations Anti-Acne Preparations for Systemic Use Anti-Acne Preparations for Topical Use Biological Factors Carotenoids Cyclohexanes Cyclohexenes Cycloparaffins Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Dermatologicals Drugs causing inadvertant photosensitivity Drugs that are Mainly Renally Excreted Hydrocarbons, Acyclic Misc. Skin and Mucous Membrane Agents Noxae Photosensitizing Agents Pigments, Biological Polyenes Retinoids Retinoids for Topical Use in Acne Retinoids for Treatment of Acne Teratogens Terpenes Toxic Actions
Cross-references: BindingDB: 50031459 ChEBI: 6067 CHEMBL547 ChemSpider: 4445539 Drugs Product Database (DPD): 5044 D00348 PharmGKB: PA450128 PubChem:5282379 PubChem:46508729 RxCUI: 6064 Therapeutic Targets Database: DAP000009 Wikipedia: Isotretinoin ZINC: ZINC000003792789