Details of the Drug

General Information of Drug (ID: DMHODXG)

• Drug Name: (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid
• Synonyms: (3-chloro-4-propoxyphenyl)acetic acid; (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID; 2-(3-chloro-4-propoxyphenyl)acetic acid; AC1L1CVR; SCHEMBL4321455; CTK6E6068; MolPort-005-983-242; HMS3604N10; ZINC3871464; STL386671; AKOS000296250; MCULE-5882985924

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 228.67
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C11H13ClO3
  IUPAC Name: 2-(3-chloro-4-propoxyphenyl)acetic acid
  Canonical SMILES: CCCOC1=C(C=C(C=C1)CC(=O)O)Cl
  InChI: InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
  InChIKey: QEJHPAGTOOIBFT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2084
  CAS Number: 23914-91-2
  DrugBank ID: DB02773
  TTD ID: D02HVL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_HUMAN	Inhibitor	[1]

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
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.