Details of the Drug

General Information of Drug (ID: DMVYG5X)

Drug Name

LY-929

Synonyms

LY-510929; Dual PPAR-alpha/PPAR-gamma agonists

Indication

Disease Entry	ICD 11	Status	REF
Lipid metabolism disorder	5C52.Z	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

463.5

Logarithm of the Partition Coefficient (xlogp)

5.8

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C26H25NO5S
IUPAC Name: (2S)-2-methyl-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
Canonical SMILES: CC1=C(N=C(O1)C2=CC=CS2)CCOC3=CC=C(C=C3)C[C@@](C)(C(=O)O)OC4=CC=CC=C4
InChI: InChI=1S/C26H25NO5S/c1-18-22(27-24(31-18)23-9-6-16-33-23)14-15-30-20-12-10-19(11-13-20)17-26(2,25(28)29)32-21-7-4-3-5-8-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)/t26-/m0/s1
InChIKey: KWSPYUOBNIMILB-SANMLTNESA-N

Cross-matching ID

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]
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	TTZMAO3	PPARG_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Lipid metabolism disorder

ICD Disease Classification

5C52.Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	DTT	PPARG	2.41E-01	-0.06	-0.25

Molecular Expression Atlas (MEA)

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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: 2657).
2	CN patent application no. 1882326, Ppar agonists for the treatment of hcv infection.