Details of the Drug

General Information of Drug (ID: DMF2O4T)

Drug Name
(S)-FLURBIPROFEN
Synonyms
51543-39-6; esflurbiprofen; (S)-(+)-2-Fluoro-alpha-methyl-4-biphenylacetic acid; UNII-J5ZZK9P7MX; (S)-2-(2-fluorobiphenyl-4-yl)propanoic acid; (S)-2-(2-Fluoro-[1,1'-biphenyl]-4-yl)propanoic acid; (2S)-2-(2-fluorobiphenyl-4-yl)propanoic acid; J5ZZK9P7MX; CHEMBL435298; CHEBI:42446; SYTBZMRGLBWNTM-JTQLQIEISA-N; (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid; BTS-24332; (S)-2-Fluoro-alpha-methyl-4-biphenylacetic acid; (S)-2-Fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic ac
Indication
Disease Entry ICD 11 Status REF
Myalgia FB56.2 Preregistration [1]
Osteoarthritis FA00-FA05 Preregistration [1]
Scapulohumeral periarthritis FB53 Preregistration [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 244.26
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H13FO2
IUPAC Name
(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid
Canonical SMILES
C[C@@H](C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O
InChI
InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1
InChIKey
SYTBZMRGLBWNTM-JTQLQIEISA-N
Cross-matching ID
PubChem CID
72099
ChEBI ID
CHEBI:42446
CAS Number
51543-39-6
TTD ID
D0G2IC
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
Beta-secretase (BACE) TT8JRS7 NOUNIPROTAC Inhibitor [2]
Gamma-secretase (GS) TT9W8GU APH1A_HUMAN ; APH1B_HUMAN ; PEN2_HUMAN ; NICA_HUMAN ; PSN1_HUMAN Inhibitor [2]
Presenilin 1 (PSEN1) TTZ3S8C PSN1_HUMAN Inhibitor [2]
Presenilin 2 (PSEN2) TTWN3F4 PSN2_HUMAN Inhibitor [2]
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [3]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Myalgia
ICD Disease Classification FB56.2
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Gamma-secretase (GS) DTT APH1A; APH1B; NCSTN; PSENEN; PSEN1 4.02E-01 -0.27 -0.71
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 800025057)
2 The geminal dimethyl analogue of Flurbiprofen as a novel Abeta42 inhibitor and potential Alzheimer's disease modifying agent. Bioorg Med Chem Lett. 2006 Apr 15;16(8):2219-23.
3 2-Arylpropionic CXC chemokine receptor 1 (CXCR1) ligands as novel noncompetitive CXCL8 inhibitors. J Med Chem. 2005 Jun 30;48(13):4312-31.