Details of the Drug | DrugMAP

General Information of Drug (ID: DM05V8Q)

Drug Name	4-aryl quinol derivative 3
Synonyms	PMID27977313-Compound-22
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			365.4
	Logarithm of the Partition Coefficient (xlogp)			2.8
	Rotatable Bond Count (rotbonds)			3
	Hydrogen Bond Donor Count (hbonddonor)			1
	Hydrogen Bond Acceptor Count (hbondacc)			4
Chemical Identifiers	Formula C20H15NO4S IUPAC Name 4-[1-(benzenesulfonyl)indol-2-yl]-4-hydroxycyclohexa-2,5-dien-1-one Canonical SMILES C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3C=C2C4(C=CC(=O)C=C4)O InChI InChI=1S/C20H15NO4S/c22-16-10-12-20(23,13-11-16)19-14-15-6-4-5-9-18(15)21(19)26(24,25)17-7-2-1-3-8-17/h1-14,23H InChIKey HWKQYGBAAMKHDY-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 9907134 CAS Number 719308-90-4 TTD ID D07PKU

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.