Details of the Drug

General Information of Drug (ID: DMS2FB3)

Drug Name
ATLIPROFEN METHYL ESTER
Synonyms IDPH-8261; Atliprofen methyl ester; 2-[4-(3-Thienyl)phenyl]propionic acid methyl ester
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 246.33
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H14O2S
IUPAC Name
methyl 2-(4-thiophen-3-ylphenyl)propanoate
Canonical SMILES
CC(C1=CC=C(C=C1)C2=CSC=C2)C(=O)OC
InChI
InChI=1S/C14H14O2S/c1-10(14(15)16-2)11-3-5-12(6-4-11)13-7-8-17-9-13/h3-10H,1-2H3
InChIKey
WINXAKJYORVNHU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
130978
CAS Number
108912-17-0
TTD ID
D03AKL

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 Modulator [2]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Inflammation
ICD Disease Classification 1A00-CA43.1
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000964)
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.