Details of the Drug

General Information of Drug (ID: DMR3Q82)

Drug Name
Apricoxib
Synonyms TG01
Indication
Disease Entry ICD 11 Status REF
Non-small-cell lung cancer 2C25.Y Discontinued in Phase 2 [1]
Pancreatic cancer 2C10 Discontinued in Phase 2 [1]
Rheumatoid arthritis FA20 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 356.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H20N2O3S
IUPAC Name
4-[2-(4-ethoxyphenyl)-4-methylpyrrol-1-yl]benzenesulfonamide
Canonical SMILES
CCOC1=CC=C(C=C1)C2=CC(=CN2C3=CC=C(C=C3)S(=O)(=O)N)C
InChI
InChI=1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)
InChIKey
JTMITOKKUMVWRT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9820073
CAS Number
197904-84-0
UNII
5X5HB3VZ3Z
DrugBank ID
DB12378
TTD ID
D0S7IZ
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD 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 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Non-small-cell lung cancer
ICD Disease Classification 2C25.Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 2.03E-07 1.68 3.86
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 800026002)
2 Apricoxib, a COX-2 inhibitor for the potential treatment of pain and cancer. IDrugs. 2009 Nov;12(11):711-22.