Details of the Drug | DrugMAP

General Information of Drug (ID: DMI61KF)

Drug Name	PMID27977313-Compound-47
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			266.32
	Logarithm of the Partition Coefficient (xlogp)			2
	Rotatable Bond Count (rotbonds)			5
	Hydrogen Bond Donor Count (hbonddonor)			0
	Hydrogen Bond Acceptor Count (hbondacc)			5
Chemical Identifiers	Formula C11H14N4O2S IUPAC Name 5-butylsulfonyl-1-phenyltetrazole Canonical SMILES CCCCS(=O)(=O)C1=NN=NN1C2=CC=CC=C2 InChI InChI=1S/C11H14N4O2S/c1-2-3-9-18(16,17)11-12-13-14-15(11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 InChIKey FSUGWNZPOPKNAK-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 53261455 TTD ID D0KM8V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytoplasmic thioredoxin reductase (TXNRD1)	TTR7UJ3	TRXR1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Thioredoxin reductase inhibitors: a patent review.Expert Opin Ther Pat. 2017 May;27(5):547-556.