Details of the Drug | DrugMAP

General Information of Drug (ID: DMVR9TJ)

Drug Name	PMID27841045-Compound-135
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			284.31
	Logarithm of the Partition Coefficient (xlogp)			3.6
	Rotatable Bond Count (rotbonds)			5
	Hydrogen Bond Donor Count (hbonddonor)			2
	Hydrogen Bond Acceptor Count (hbondacc)			4
Chemical Identifiers	Formula C16H16N2O3 IUPAC Name 4-(3-butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid Canonical SMILES CCCCC1=CN(C=C1C#N)C2=CC(=C(C=C2)C(=O)O)O InChI InChI=1S/C16H16N2O3/c1-2-3-4-11-9-18(10-12(11)8-17)13-5-6-14(16(20)21)15(19)7-13/h5-7,9-10,19H,2-4H2,1H3,(H,20,21) InChIKey IFZIPYWLVUUWDL-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 59477845 TTD ID D0YX0S

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.