Details of the Drug

General Information of Drug (ID: DMXDGEF)

Drug Name
2-(2-allyl-4-chlorophenoxy)acetic acid
Synonyms
CHEMBL245707; 6964-26-7; (2-allyl-4-chloro-phenoxy)-acetic acid; NSC66309; [4-chloro-2-(prop-2-en-1-yl)phenoxy]acetic acid; 2-(2-allyl-4-chlorophenoxy)acetic acid; AC1Q3LUZ; 2-(4-chloro-2-prop-2-enylphenoxy)acetic acid; AC1L6N6K; SCHEMBL4879038; CTK5D0709; DTXSID60290061; NSC-66309; BDBM50213925; AKOS005352797; Acetic acid,2-[4-chloro-2-(2-propen-1-yl)phenoxy]-
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) 226.65
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H11ClO3
IUPAC Name
2-(4-chloro-2-prop-2-enylphenoxy)acetic acid
Canonical SMILES
C=CCC1=C(C=CC(=C1)Cl)OCC(=O)O
InChI
InChI=1S/C11H11ClO3/c1-2-3-8-6-9(12)4-5-10(8)15-7-11(13)14/h2,4-6H,1,3,7H2,(H,13,14)
InChIKey
SUGLMNNOLUZPQE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
248828
CAS Number
6964-26-7
TTD ID
D0E0HT

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 2-Cycloalkyl phenoxyacetic acid CRTh2 receptor antagonists. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4347-50.