Details of the Drug

General Information of Drug (ID: DMITKZY)

• Drug Name: 2-(2-acetyl-4-bromophenoxy)acetic acid
• Synonyms: 2-(2-acetyl-4-bromophenoxy)acetic acid; 34849-51-9; CHEMBL384130; SCHEMBL789387; ZPKLKLLENLTZEX-UHFFFAOYSA-N; MolPort-035-831-033; 2-Acetyl-4-bromophenoxyacetic acid; BDBM50200252; ZINC36127031; AKOS005215962; (2-Acetyl-4-bromophenoxy)acetic acid; AS-30410; SY028375; [(2-acetyl-4-bromophenyl)oxy]acetic Acid; Aceticacid,2-(2-acetyl-4-bromophenoxy)-; Acetic acid, (2-acetyl-4-bromophenoxy)-; MFCD27949767 (95%)

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); 273.08
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C10H9BrO4
  IUPAC Name: 2-(2-acetyl-4-bromophenoxy)acetic acid
  Canonical SMILES: CC(=O)C1=C(C=CC(=C1)Br)OCC(=O)O
  InChI: InChI=1S/C10H9BrO4/c1-6(12)8-4-7(11)2-3-9(8)15-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
  InChIKey: ZPKLKLLENLTZEX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 19261363
  ChEBI ID: CHEMBL384130
  TTD ID: D0M2DJ
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.