Details of the Drug

General Information of Drug (ID: DMKBSGN)

• Drug Name: L-165461
• Synonyms: L-165461; CHEMBL279053; SCHEMBL6753428; GTPL2690; BDBM50126016; AKOS027321335; L165461; L 165461; 3-Chloro-4-[3-(3-ethyl-7-propyl-1,2-benzisoxazole-6-yloxy)propylthio]benzeneacetic acid; 2-(3-chloro-4-(3-(3-ethyl-7-propylbenzo[d]isoxazol-6-yloxy)propylthio)phenyl)acetic acid; {3-Chloro-4-[3-(3-ethyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propylsulfanyl]-phenyl}-acetic acid; 2-[3-chloro-4-[3-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 448
  Logarithm of the Partition Coefficient (xlogp); 6.5
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C23H26ClNO4S
  IUPAC Name: 2-[3-chloro-4-[3-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetic acid
  Canonical SMILES: CCCC1=C(C=CC2=C1ON=C2CC)OCCCSC3=C(C=C(C=C3)CC(=O)O)Cl
  InChI: InChI=1S/C23H26ClNO4S/c1-3-6-17-20(9-8-16-19(4-2)25-29-23(16)17)28-11-5-12-30-21-10-7-15(13-18(21)24)14-22(26)27/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,26,27)
  InChIKey: LBEYMGDIPDOUKK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9889841
  ChEBI ID: CHEMBL279053
  TTD ID: D0F0MP
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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	Inhibitor	[2]
Peroxisome proliferator-activated receptor delta (PPARD)	TT2JWF6	PPARD_HUMAN	Inhibitor	[2]
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_HUMAN	Inhibitor	[2]

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 delta (PPARD)	DTT	PPARD	3.78E-01	9.87E-03	0.06

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: 2690).
• [2] Phenylacetic acid derivatives as hPPAR agonists. Bioorg Med Chem Lett. 2003 Apr 7;13(7):1277-80.