Details of the Drug | DrugMAP

General Information of Drug (ID: DM7TW5Z)

Drug Name	4-aryl quinol derivative 2
Synonyms	PMID27977313-Compound-21
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			243.28
	Logarithm of the Partition Coefficient (xlogp)			2
	Rotatable Bond Count (rotbonds)			1
	Hydrogen Bond Donor Count (hbonddonor)			1
	Hydrogen Bond Acceptor Count (hbondacc)			4
Chemical Identifiers	Formula C13H9NO2S IUPAC Name 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one Canonical SMILES C1=CC=C2C(=C1)N=C(S2)C3(C=CC(=O)C=C3)O InChI InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H InChIKey SDYBYKXWYDVVKP-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 482697 CAS Number 485842-97-5 TTD ID D00TXZ

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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Protein Interaction/Cellular Processes	[2]

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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.
2	Antitumor quinols: role of glutathione in modulating quinol-induced apoptosis and identification of putative cellular protein targets. Biochem Biophys Res Commun. 2006 Jul 21;346(1):242-51. doi: 10.1016/j.bbrc.2006.05.106. Epub 2006 May 26.