Details of the Drug

General Information of Drug (ID: DMSJX1H)

Drug Name
N-(3-(phenylthio)pyridin-4-yl)methanesulfonamide
Synonyms
CHEMBL224122; N-(3-phenylsulfanyl-4-pyridinyl)methanesulfonamide; 833455-58-6; N-(3-(phenylthio)pyridin-4-yl)methanesulfonamide; CTK3D2868; DTXSID10466638; BDBM50158452; Methanesulfonamide, N-[3-(phenylthio)-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) 280.4
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H12N2O2S2
IUPAC Name
N-(3-phenylsulfanylpyridin-4-yl)methanesulfonamide
Canonical SMILES
CS(=O)(=O)NC1=C(C=NC=C1)SC2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2S2/c1-18(15,16)14-11-7-8-13-9-12(11)17-10-5-3-2-4-6-10/h2-9H,1H3,(H,13,14)
InChIKey
SQQJATJQZCRBEZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11460185
CAS Number
833455-58-6
TTD ID
D01WLL

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 Pyridine analogues of nimesulide: design, synthesis, and in vitro and in vivo pharmacological evaluation as promising cyclooxygenase 1 and 2 inhibi... J Med Chem. 2009 Oct 8;52(19):5864-71.