Details of the Drug | DrugMAP

General Information of Drug (ID: DMAJRP1)

Drug Name	PMID27841045-Compound-145
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			294.31
	Logarithm of the Partition Coefficient (xlogp)			1.9
	Rotatable Bond Count (rotbonds)			3
	Hydrogen Bond Donor Count (hbonddonor)			1
	Hydrogen Bond Acceptor Count (hbondacc)			4
Chemical Identifiers	Formula C16H14N4O2 IUPAC Name 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylic acid Canonical SMILES CC(C)N1C=C(C2=C1C=CC(=C2)N3C=C(C=N3)C(=O)O)C#N InChI InChI=1S/C16H14N4O2/c1-10(2)19-8-11(6-17)14-5-13(3-4-15(14)19)20-9-12(7-18-20)16(21)22/h3-5,7-10H,1-2H3,(H,21,22) InChIKey JLQQRYOWGCIMMZ-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 51039100 TTD ID D0EZ5O

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.