Details of the Drug

General Information of Drug (ID: DM7QK5C)

Drug Name
2-(4-bromo-2-(hydroxymethyl)phenoxy)acetic acid
Synonyms
CHEMBL214655; 2-(4-bromo-2-(hydroxymethyl)phenoxy)acetic acid; 2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid; AC1LHWL0; AH-487/41804565; SCHEMBL3201339; MolPort-002-091-532; ZINC470785; HMS1590C02; BDBM50200250; MCULE-6729250214; SR-01000266540
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 261.07
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H9BrO4
IUPAC Name
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
Canonical SMILES
C1=CC(=C(C=C1Br)CO)OCC(=O)O
InChI
InChI=1S/C9H9BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)
InChIKey
QMNTWAAGYOSTJK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
894151
ChEBI ID
CHEMBL214655
TTD ID
D0R1KE
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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]
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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
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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.