Details of the Drug

General Information of Drug (ID: DMXF46V)

Drug Name
N-(3-phenoxy-4-pyridinyl)ethanesulfonamide
Synonyms CHEMBL376143; 833455-54-2; N-(3-phenoxy-4-pyridinyl)ethanesulfonamide; CTK3D2870; DTXSID30457028; BDBM50158446; AKOS030595655; Ethanesulfonamide, N-(3-phenoxy-4-pyridinyl)-
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) 278.33
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H14N2O3S
IUPAC Name
N-(3-phenoxypyridin-4-yl)ethanesulfonamide
Canonical SMILES
CCS(=O)(=O)NC1=C(C=NC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C13H14N2O3S/c1-2-19(16,17)15-12-8-9-14-10-13(12)18-11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,14,15)
InChIKey
FOUBNASCZPSQBW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11150126
CAS Number
833455-54-2
TTD ID
D0BO9W

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]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_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 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 Design, synthesis, and pharmacological evaluation of pyridinic analogues of nimesulide as cyclooxygenase-2 selective inhibitors. J Med Chem. 2004 Dec 30;47(27):6749-59.