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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: QGNJRVVDBSJHIZ-QHLGVNSISA-N
InChIKey: 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+

Cross-matching ID

PubChem CID: 638034
ChEBI ID: CHEBI:32095
CAS Number: 127-47-9
INTEDE ID: DR1409

Repurposed Drugs (RPD)

Click to Jump to the Detailed RPD Information of This Drug

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)

MIA Detail

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.