Details of the Drug

General Information of Drug (ID: DMZI4OV)

Drug Name
QLT-091001
Synonyms
Crystalets; Davitan A 650; Myvak (VAN); Myvax (VAN); O~15~-acetylretinol; RETINYL ACETATE; RO 1-5275; Retinol acetate; Retinol, acetate; Retinol, acetate, all-trans-; Retinyl acetate, all-trans-; Vitamin A acetate; Vitamin A acetate (VAN); Vitamin A alcohol acetate; Vitamin A ester; Vitamin A1 acetate; all-trans-Retinol acetate; all-trans-Retinyl acetate; all-trans-Retinylacetate; all-trans-Vitamin A acetate; trans-Retinol Acetate; 127-47-9; Acetic acid, retinyl ester; CCRIS 1907; NSC 122045; UNII-3LE3D9D6OY
Indication
Disease Entry ICD 11 Status REF
Restless legs syndrome 7A80 Phase 2 [1]
Leber congenital amaurosis 9B70 Phase 1 [2]
Retinitis pigmentosa 9B70 Phase 1 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 328.5
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H32O2
IUPAC Name
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C
InChI
InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+
InChIKey
QGNJRVVDBSJHIZ-QHLGVNSISA-N
Cross-matching ID
PubChem CID
638034
ChEBI ID
CHEMBL486193
CAS Number
127-47-9
INTEDE ID
DR1409
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2C8 (CYP2C8)
Main DME 		DES5XRU CP2C8_HUMAN Substrate [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Albumin (ALB) OTVMM513 ALBU_HUMAN Protein Interaction/Cellular Processes [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 QLT Begins Dosing In Phase 2 Trial Of QLT091001 For Impaired Dark Adaptation. RTT NEWS. 12/9/2013.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Effects of arachidonic acid, prostaglandins, retinol, retinoic acid and cholecalciferol on xenobiotic oxidations catalysed by human cytochrome P450 enzymes. Xenobiotica. 1999 Mar;29(3):231-41.
4 Interactions of human serum albumin with retinoic acid, retinal and retinyl acetate. Biochem Pharmacol. 2007 Mar 15;73(6):901-10. doi: 10.1016/j.bcp.2006.11.023. Epub 2006 Dec 2.