Details of the Drug

General Information of Drug (ID: DMRH740)

Drug Name
CS-8080
Synonyms Liver X receptor modulator (artherosclerosis), Daiichi Sankyo Inc; LXR modulator (anti-arteriosclerotic), Daiichi Sankyo Inc
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 959.9
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 37
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C61H99ClN2O4
IUPAC Name
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole;perchlorate
Canonical SMILES
CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
ZQSBJPAQPRVNHU-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
16212738
ChEBI ID
CHEMBL52027
CAS Number
127274-91-3
TTD ID
D0GY1Y

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxysterols receptor LXR (NR1H) TTM1EQF NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00796575) Effects of Multiple Doses of CS-8080 in Healthy Volunteers. U.S. National Institutes of Health.
2 Liver X receptors in lipid metabolism: opportunities for drug discovery. Nat Rev Drug Discov. 2014 Jun;13(6):433-44.