e-Drug3D

819

ALITRETINOIN

INN
ALITRETINOIN

cas 5300-03-8

CLASS

ANTINEOPLASTIC
TOPICAL TREATMENT OF CUTANEOUS LESIONS IN PATIENTS WITH AIDS-RELATED KAPOSI'S SARCOMA
KERATOLYTIC AGENTS
RETINOIC ACID RECEPTOR AGONIST
RETINOIC X RECEPTOR AGONIST

ROUTE (list)

TOPICAL

ATC code

D11AH04
L01XF02

PK parameters

Tmax 3.5 HOUR
PPB 99 PERCENT
t1/2 6 HOUR

Solubility

INSOLUBLE IN WATER

Target

TARGET RETINOIC X RECEPTOR (RXR)
RETINOIC ACID RECEPTOR (RAR)

PDB
5UAN (CRYSTAL STRUCTURE OF MULTI-DOMAIN RAR-BETA-RXR-ALPHA HETERODIMER ON DNA)

Ligand code = 9CR (link to the list of PDB complexes)

Download experimental 3D coordinates of 9CR with added hydrogens

DrugCentral

Retinoic acid receptor alpha UNIPROT P10276 RARA

Retinoic acid receptor RXR-alpha UNIPROT P19793 RXRA

Download SDF file

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid

Formula:
C20H28O2

Calculated chemical properties:

MW 299.42
NB_atoms 22
XLogP 4.27
PSA 32.803
NB_HD 0
NB_HA 2
fsp3 0.45
Lipinski(0=no;1=yes) 1

FDA
NDA 020886 (label) INN (ALITRETINOIN) PANRETIN (ADVANZ PHARMA) APPROVAL= AP YEAR= 1999 NEWMOLECULARENTITY