Details of the Drug

General Information of Drug (ID: DMZ43OM)

Drug Name
PMID26560530-Compound-25
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
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.