Details of the Drug

General Information of Drug (ID: DMZ43OM)

Drug Name
PMID26560530-Compound-25
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 240.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
Absorption Cmax
The maximum plasma concentration (Cmax) of drug is 1.1 mcg/L [1]
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 2.5 h [1]
Bioavailability
The bioavailability of drug is 50% [1]
Clearance
The clearance of drug is 113.20 +/- 52.37 L/h/kg [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 3.78 +/- 2.12 hours [2]
Metabolism
The drug is metabolized via O-demethylation [3]
Chemical Identifiers
Formula
C10H8OS3
IUPAC Name
5-(4-methoxyphenyl)dithiole-3-thione
Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=S)SS2
InChI
InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3
InChIKey
KYLIZBIRMBGUOP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2194
ChEBI ID
CHEBI:31221
CAS Number
532-11-6
UNII
QUY32964DJ
DrugBank ID
DB13853
TTD ID
D0C2QU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tissue transglutaminase (TG2) TT2F4OL TGM2_HUMAN Inhibitor [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Calcitonin (CALCA) OTZ11LHB CALC_HUMAN Gene/Protein Processing [5]
Catalase (CAT) OTHEBX9R CATA_HUMAN Gene/Protein Processing [6]
Glutathione reductase, mitochondrial (GSR) OTM2TUYM GSHR_HUMAN Gene/Protein Processing [6]
Glutathione synthetase (GSS) OTVSBEIW GSHB_HUMAN Gene/Protein Processing [7]
Protachykinin-1 (TAC1) OTM842YW TKN1_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Reserpine, Drugs.com
2 Determination of anethole trithione in human plasma using high performance liquid chromatography coupled with tandem mass spectrometric detection. Anal Chim Acta. 2007 Jul 2;594(2):274-8. doi: 10.1016/j.aca.2007.05.038. Epub 2007 May 26.
3 Li W, Zhao W, Liu X, Huang X, Lopez OD, Leet JE, Fancher RM, Nguyen V, Goodrich J, Easter J, Hong Y, Caceres-Cortes J, Chang SY, Ma L, Belema M, Hamann LG, Gao M, Zhu M, Shu YZ, Humphreys WG, Johnson BM: Biotransformation of Daclatasvir In Vitro and in Nonclinical Species: Formation of the Main Metabolite by Pyrrolidine delta-Oxidation and Rearrangement. Drug Metab Dispos. 2016 Jun;44(6):809-20. doi: 10.1124/dmd.115.068866. Epub 2016 Mar 30.
4 Transglutaminase inhibitors: a patent review.Expert Opin Ther Pat. 2016;26(1):49-63.
5 Enhancement of salivary secretion and neuropeptide (substance P, alpha-calcitonin gene-related peptide) levels in saliva by chronic anethole trithione treatment. J Pharm Pharmacol. 2001 Dec;53(12):1697-702. doi: 10.1211/0022357011778098.
6 Protective effects of anethole dithiolethione against oxidative stress-induced cytotoxicity in human Jurkat T cells. Biochem Pharmacol. 1998 Jul 1;56(1):61-9.
7 Anethole dithiolethione regulates oxidant-induced tyrosine kinase activation in endothelial cells. Antioxid Redox Signal. 2000 Winter;2(4):789-99. doi: 10.1089/ars.2000.2.4-789.