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
ChEBI ID
CHEMBL245707
CAS Number
6964-26-7
TTD ID
D0E0HT
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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 2-Cycloalkyl phenoxyacetic acid CRTh2 receptor antagonists. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4347-50.