Details of the Drug

General Information of Drug (ID: DMHODXG)

Drug Name
(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid
Synonyms
(3-chloro-4-propoxyphenyl)acetic acid; (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID; 2-(3-chloro-4-propoxyphenyl)acetic acid; AC1L1CVR; SCHEMBL4321455; CTK6E6068; MolPort-005-983-242; HMS3604N10; ZINC3871464; STL386671; AKOS000296250; MCULE-5882985924
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) 228.67
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H13ClO3
IUPAC Name
2-(3-chloro-4-propoxyphenyl)acetic acid
Canonical SMILES
CCCOC1=C(C=C(C=C1)CC(=O)O)Cl
InChI
InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
InChIKey
QEJHPAGTOOIBFT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2084
CAS Number
23914-91-2
DrugBank ID
DB02773
TTD ID
D02HVL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_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 G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.