General Information of Drug (ID: DMK64AZ)

Drug Name
LY-465608
Synonyms LY465608; LY 465608
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 457.5
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H27NO5
IUPAC Name
2-methyl-2-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
Canonical SMILES
CC1=C(N=C(O1)C2=CC=C(C=C2)C3=CC=CC=C3)CCOC4=CC=C(C=C4)OC(C)(C)C(=O)O
InChI
InChI=1S/C28H27NO5/c1-19-25(17-18-32-23-13-15-24(16-14-23)34-28(2,3)27(30)31)29-26(33-19)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-16H,17-18H2,1-3H3,(H,30,31)
InChIKey
JDJHTJNBMZSSLK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9890319
TTD ID
D0Z7OX

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]
PPAR-gamma messenger RNA (PPARG mRNA) TTT2SVW PPARG_HUMAN Agonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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: 2659).
2 Design and synthesis of alpha-aryloxy-alpha-methylhydrocinnamic acids: a novel class of dual peroxisome proliferator-activated receptor alpha/gamma agonists. J Med Chem. 2004 May 6;47(10):2422-5.
3 Design and synthesis of 2-methyl-2-[4-(2-[5-methyl-2-aryloxazol-4-yl]ethoxy)phenoxy]propionic acids: a new class of dual PPARalpha/gamma agonists. J Med Chem. 2001 Jun 21;44(13):2061-4.