Details of the Drug

General Information of Drug (ID: DMBM2I9)

Drug Name
LY-518674
Synonyms LY-674; 2-Methyl-2-[4-[3-[1-(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]propyl]phenoxy]propionic acid
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 409.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H27N3O4
IUPAC Name
2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
Canonical SMILES
CC1=CC=C(C=C1)CN2C(=O)NC(=N2)CCCC3=CC=C(C=C3)OC(C)(C)C(=O)O
InChI
InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKey
PNHFDVSKDSLUFH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135449333
CAS Number
425671-29-0
DrugBank ID
DB12988
TTD ID
D0I5IM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Peroxisome proliferator-activated receptor alpha (PPARA) TTJ584C PPARA_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Oxysterols receptor LXR-alpha (NR1H3) OT54YZ9I NR1H3_HUMAN Gene/Protein Processing [3]
Oxysterols receptor LXR-beta (NR1H2) OT4APA60 NR1H2_HUMAN Gene/Protein Processing [3]
Peroxisome proliferator-activated receptor delta (PPARD) OTI4WTOP PPARD_HUMAN Gene/Protein Processing [3]
Peroxisome proliferator-activated receptor gamma (PPARG) OTHMARHO PPARG_HUMAN Gene/Protein Processing [3]
Phospholipid-transporting ATPase ABCA1 (ABCA1) OT94G6BQ ABCA1_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Diabetic complication
ICD Disease Classification 5A2Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Peroxisome proliferator-activated receptor alpha (PPARA) DTT PPARA 1.74E-01 -0.17 -0.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2658).
2 Potent and selective PPAR-alpha agonist LY518674 upregulates both ApoA-I production and catabolism in human subjects with the metabolic syndrome. Arterioscler Thromb Vasc Biol. 2009 Jan;29(1):140-6.
3 On the mechanism for PPAR agonists to enhance ABCA1 gene expression. Atherosclerosis. 2009 Aug;205(2):413-9. doi: 10.1016/j.atherosclerosis.2009.01.008. Epub 2009 Jan 19.