Details of the Drug | DrugMAP

General Information of Drug (ID: DMR43JE)

Drug Name	PMID27841045-Compound-144
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			306.32
	Logarithm of the Partition Coefficient (xlogp)			1.9
	Rotatable Bond Count (rotbonds)			4
	Hydrogen Bond Donor Count (hbonddonor)			1
	Hydrogen Bond Acceptor Count (hbondacc)			4
Chemical Identifiers	Formula C17H14N4O2 IUPAC Name 1-[3-cyano-1-(cyclopropylmethyl)indol-5-yl]pyrazole-4-carboxylic acid Canonical SMILES C1CC1CN2C=C(C3=C2C=CC(=C3)N4C=C(C=N4)C(=O)O)C#N InChI InChI=1S/C17H14N4O2/c18-6-12-9-20(8-11-1-2-11)16-4-3-14(5-15(12)16)21-10-13(7-19-21)17(22)23/h3-5,7,9-11H,1-2,8H2,(H,22,23) InChIKey MHZLIWHOFCJYKU-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 51352995 TTD ID D0AJ5T

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.