General Information of Drug (ID: DML5AE4)

Drug Name
FK-3311
Synonyms
116686-15-8; FK 3311; FK-3311; FK3311; COX-2 Inhibitor V, FK3311; N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide; N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide; 4'-Acetyl-2'-(2,4-difluorophenoxy)methanesulfonanilide; Methanesulfonamide, N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]-; C15H13F2NO4S; Methanesulfonamide, N-(4-acetyl-2-(2,4-difluorophenoxy)phenyl)-; DIIYLGZNZGPXRR-UHFFFAOYSA-N; AC1L4U0O; AC1Q6W4K; SCHEMBL441676; ZINC3880; DIIYLGZNZGPXRR-UHFFFAOYSA-; CTK8E9207; EX-A545; DTXSID90151474
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 341.3
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C15H13F2NO4S
IUPAC Name
N-[4-acetyl-2-(2,4-difluorophenoxy)phenyl]methanesulfonamide
Canonical SMILES
CC(=O)C1=CC(=C(C=C1)NS(=O)(=O)C)OC2=C(C=C(C=C2)F)F
InChI
InChI=1S/C15H13F2NO4S/c1-9(19)10-3-5-13(18-23(2,20)21)15(7-10)22-14-6-4-11(16)8-12(14)17/h3-8,18H,1-2H3
InChIKey
DIIYLGZNZGPXRR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
164009
CAS Number
116686-15-8
TTD ID
D0Z9YW

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 Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Rheumatoid arthritis
ICD Disease Classification FA20
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Effects of the COX-2 inhibitor FK3311 on ischemia - reperfusion injury in the rat lung. J Invest Surg. 2007 May-Jun;20(3):175-80.