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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.