Details of the Drug

General Information of Drug (ID: DMGX3MK)

• Drug Name: L-655240
• Synonyms: L-655,240; 103253-15-2; L-655240; L 655240; CHEMBL362223; 3-[1-(4-Chlorobenzyl)-5-fluoro-3-methyl-indol-2-yl]-2,2-dimethyl propanoic acid; 1-((4-chlorophenyl)methyl)-5-fluoro-a,a-3-trimethyl-(1h)-indole-2-propanoic acid; SR-01000075967; JLPYLHLUHJOPNL-UHFFFAOYSA-N; Tocris-1698; Lopac-L-9539; AC1L3TX4; Lopac0_000670; SCHEMBL3252820; CHEBI:93563; CTK8E8278; MolPort-003-958-591; HMS3268O17; ZINC2526554; BDBM50168772; AKOS024456751; CCG-204756; 3-(1-(4-Chlorobenzyl)-5-fluoro-3-methylindol-2-yl)-2,2-dimethylpropanoic acid
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 373.8
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C21H21ClFNO2
  IUPAC Name: 3-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,2-dimethylpropanoic acid
  Canonical SMILES: CC1=C(N(C2=C1C=C(C=C2)F)CC3=CC=C(C=C3)Cl)CC(C)(C)C(=O)O
  InChI: InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)
  InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 122070
  ChEBI ID: CHEBI:93563
  CAS Number: 103253-15-2
  TTD ID: D0I9JH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin E synthase (PTGES)	TTYLQ8V	PTGES_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Prostaglandin E synthase (PTGES)	DTT	PTGES	7.92E-02	-0.05	-0.24

References

• [1] Inhibitors of the inducible microsomal prostaglandin E2 synthase (mPGES-1) derived from MK-886. Bioorg Med Chem Lett. 2005 Jul 15;15(14):3352-5.