Details of the Drug

General Information of Drug (ID: DMUM84K)

Drug Name

DFU

Synonyms

Deoxyfuconojirimycin; 1,2,6-Trideoxy-2,6-imino-D-galactitol; (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol; 99212-30-3; 1,5-Dideoxy-1,5-iminofucitol; CHEMBL314772; 1-Deoxyfuconojirimycin HCl; 1,5-Dideoxy-1,5-imino-L-fucitol; L-fuco-Deoxynojirimycin; Fucosidase Inhibitor, 3; AC1L3UXS; AC1Q59GC; SCHEMBL4378188; 3,4,5-Piperidinetriol, 2-methyl-, (2S,3R,4S,5R)-; CHEBI:132866; 1-Deoxyfuconojirimycin hydrochloride; ZINC2585424; BDBM50065258; AKOS006283710; D-Galactitol, 1,2,6-trideoxy-2,6-imino-; FT-0624513

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Investigative	[1]
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Therapeutic Class

Analgesics

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

360.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H17FO4S
IUPAC Name: 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
Canonical SMILES: CC1(C(=C(C(=O)O1)C2=CC(=CC=C2)F)C3=CC=C(C=C3)S(=O)(=O)C)C
InChI: InChI=1S/C19H17FO4S/c1-19(2)17(12-7-9-15(10-8-12)25(3,22)23)16(18(21)24-19)13-5-4-6-14(20)11-13/h4-11H,1-3H3
InChIKey: NXERGIJHYVUXHM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9906892
CAS Number: 178402-36-3
TTD ID: D01MFK

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	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Prostaglandin G/H synthase 1 (PTGS1)	OTHCRLEC	PGH1_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

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)

MEA Detail

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References

1	Inhibition of cyclooxygenase-2 improves cardiac function in myocardial infarction. Biochem Biophys Res Commun. 2000 Jul 5;273(2):772-5.
2	Biochemical and pharmacological profile of a tetrasubstituted furanone as a highly selective COX-2 inhibitor. Br J Pharmacol. 1997 May;121(1):105-17.