Details of the Drug

General Information of Drug (ID: DMQVUZP)

Drug Name
2-(4-bromo-2-formylphenoxy)acetic acid
Synonyms
2-(4-bromo-2-formylphenoxy)acetic acid; 24589-89-7; (4-bromo-2-formylphenoxy)acetic acid; CHEMBL385009; AC1LJ5IQ; bromoformylphenoxyaceticacid; Oprea1_723931; AC1Q764A; SCHEMBL2879909; KS-00000LHU; CTK1A1564; DTXSID80359528; MolPort-000-886-040; KXRYNWDCFUKVNN-UHFFFAOYSA-N; ZINC586295; SP656; 4-bromo-2-formylphenoxyacetic acid; ALBB-007850; 4-bromo-2-formylphenoxy acetic acid; 2-formyl-4-bromophenoxy acetic acid; STK201324; SBB020100; BDBM50200251; BBL023190; 8265AD; AKOS000113320; MCULE-3263948503; AC-0818; RP14657; ACN-052850
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) 259.05
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H7BrO4
IUPAC Name
2-(4-bromo-2-formylphenoxy)acetic acid
Canonical SMILES
C1=CC(=C(C=C1Br)C=O)OCC(=O)O
InChI
InChI=1S/C9H7BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
KXRYNWDCFUKVNN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
968879
CAS Number
24589-89-7
TTD ID
D09ZSV

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.