Details of the Drug | DrugMAP

General Information of Drug (ID: DML25WY)

Drug Name	PMID27841045-Compound-137
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			310.3
	Logarithm of the Partition Coefficient (xlogp)			3.1
	Rotatable Bond Count (rotbonds)			3
	Hydrogen Bond Donor Count (hbonddonor)			2
	Hydrogen Bond Acceptor Count (hbondacc)			5
Chemical Identifiers	Formula C16H10N2O3S IUPAC Name 4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid Canonical SMILES C1=CC(=C(C=C1N2C=C(C(=C2)C3=CSC=C3)C#N)O)C(=O)O InChI InChI=1S/C16H10N2O3S/c17-6-11-7-18(8-14(11)10-3-4-22-9-10)12-1-2-13(16(20)21)15(19)5-12/h1-5,7-9,19H,(H,20,21) InChIKey ZWWRXUXPUSYNGI-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 59477603 TTD ID D07TTT

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.