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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL384289
CAS Number
6280-80-4
TTD ID
D0J2PW
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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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.