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]
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ATC Code

M02AA29: (S)-FLURBIPROFEN

M02AA: Antiinflammatory preparations, non-steroids for topical use

M02A: TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN

M02: TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN

M: MUSCULO-SKELETAL SYSTEM

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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
UNII: J5ZZK9P7MX
DrugBank ID: DB16159
TTD ID: D0G2IC

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.