Details of the Drug | DrugMAP

General Information of Drug (ID: DM7EXNI)

Drug Name	PMID27841045-Compound-157
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			183.12
	Logarithm of the Partition Coefficient (xlogp)			1.1
	Rotatable Bond Count (rotbonds)			1
	Hydrogen Bond Donor Count (hbonddonor)			2
	Hydrogen Bond Acceptor Count (hbondacc)			5
Chemical Identifiers	Formula C7H5NO5 IUPAC Name 3,4-dihydroxy-5-nitrobenzaldehyde Canonical SMILES C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=O InChI InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H InChIKey BBFJODMCHICIAA-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 5748957 CAS Number 116313-85-0 TTD ID D0LX9F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Xanthine dehydrogenase/oxidase (XDH)	TT7RJY8	XDH_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	An updated patent review: xanthine oxidase inhibitors for the treatment of hyperuricemia and gout (2011-2015).Expert Opin Ther Pat. 2017 Mar;27(3):311-345.