Details of the Drug

General Information of Drug (ID: DMMEBH3)

• Drug Name: 2-(2-formylphenoxy)acetic acid
• Synonyms: 2-Formylphenoxyacetic acid; 2-(2-Formylphenoxy)acetic acid; 6280-80-4; (2-Formylphenoxy)acetic acid; o-Formylphenoxyacetic acid; Acetic acid, (2-formylphenoxy)-; 2-Carboxymethoxybenzaldehyde; ortho-Formylphenoxyacetic acid; Acetic acid, (o-formylphenoxy)-; 2-Formylphenoxyaceticacid; Acetic acid, 2-(2-formylphenoxy)-; CHEMBL384289; ANWMNLAAFDCKMT-UHFFFAOYSA-N; NSC 6140; EINECS 228-480-9; NSC 133590; o-Formyphenoxyacetic acid; o-formyl phenoxyacetic acid; AC1L2G6R; 2-formyl phenoxyacetic acid; 2-monoformylphenoxyacetic acid

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); 180.16
  Logarithm of the Partition Coefficient (xlogp); 0.8
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C9H8O4
  IUPAC Name: 2-(2-formylphenoxy)acetic acid
  Canonical SMILES: C1=CC=C(C(=C1)C=O)OCC(=O)O
  InChI: InChI=1S/C9H8O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
  InChIKey: ANWMNLAAFDCKMT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46533
  CAS Number: 6280-80-4
  TTD ID: D0J2PW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin D2 receptor 2 (PTGDR2)	TTQDMX5	PD2R2_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 D2 receptor 2 (PTGDR2)	DTT	PTGDR2	6.11E-02	-0.15	-0.25

References

• [1] Novel selective orally active CRTH2 antagonists for allergic inflammation developed from in silico derived hits. J Med Chem. 2006 Nov 16;49(23):6638-41.