Details of the Drug

General Information of Drug (ID: DMBMKV8)

Drug Name

Disulfiram

Synonyms

Abstenisil; Abstinil; Abstinyl; Alcophobin; Antabus; Antabuse; Antadix; Antaenyl; Antaethan; Antaethyl; Antaetil; Antalcol; Antetan; Antethyl; Antetil; Anteyl; Anthethyl; Antiaethan; Anticol; Antietanol; Antiethanol; Antietil; Antikol; Antivitium; Aversan; Averzan; Bonibal; Contralin; Contrapot; Cronetal; Dicupral; Disetil; Disulfan; Disulfirame; Disulfiramo; Disulfiramum; Disulfirm; Disulfram; Disulfuram; Disulphuram; Ephorran; Espenal; Esperal; Etabus; Ethyldithiourame; Ethyldithiurame; Exhoran; Exhorran; Gababentin; Hoca; Krotenal; Nocbin; Nocceler; Noxal; Refusal; Stopaethyl; Stopethyl; Stopety; Stopetyl; TATD; TETD; THIOCID; TTD; TTS; Tenurid; Tenutex; Tetidis; Tetradin; Tetradine; Tetraethylthiuram; Tetraetil; Teturam; Teturamin; Thireranide; Thiuranide; Tillram; Tiuram; Accel TET; Akrochem TETD; Ancazide ET; Antab use; Disulfirame [DCIT]; Ekagom DTET; Ekagom TEDS; Ekagom TETDS; Ekaland TETD; Esperal [France]; Eta bus; Ethyl Thiram; Ethyl Thiudad; Ethyl Thiurad; Ethyl Tuads Rodform; Ethyl Tuex; Ethyl tuads; Etyl Tuex; Nocceler TET; Perkacit TETD; Perkait TETD; Robac TET; Sanceler TET; Soxinol TET; TTS x; Tet raethylthiuram; Thiuram E; Dupon 4472; T 1132; Accel TET-R; Alk-aubs; Antabus (TN); Antabuse (TN); Anti-ethyl; Antivitium (Spain); ENT 27,340; Nocceler TET-G; Noxal (VAN); Ro-sulfiram; Sanceler TET-G; Tuads, ethyl; Usaf B-33; Ro-Sulfram-500 (USA)

Indication

Disease Entry	ICD 11	Status	REF
Alcohol dependence	6C40.2	Approved	[1]
Coronavirus Disease 2019 (COVID-19)	1D6Y	Investigative	[2]
Middle East Respiratory Syndrome (MERS)	1D64	Investigative	[3]
Severe acute respiratory syndrome (SARS)	1D65	Investigative	[3]

Therapeutic Class

Antiviral Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

296.5

Topological Polar Surface Area (xlogp)

3.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Metabolism: The drug is metabolized via the hepatic [4]

Chemical Identifiers

Formula: C10H20N2S4
IUPAC Name: diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
Canonical SMILES: CCN(CC)C(=S)SSC(=S)N(CC)CC
InChI: InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3117
ChEBI ID: CHEBI:4659
CAS Number: 97-77-8
DrugBank ID: DB00822
TTD ID: D0P4BC
ACDINA ID: D00206

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
COVID-19 papain-like proteinase (PL-PRO)	TTNHMO8	R1AB_SARS2 (819-2763)	Inhibitor	[2]
MERS-CoV papain-like proteinase (PL-PRO)	TTYJOLE	R1AB_CVEMC (854-2740)	Inhibitor	[3]
SARS-CoV papain-like proteinase (PL-PRO)	TTRGHB2	R1AB_CVHSA (819-2740)	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Structure of Mpro from COVID-19 virus and discovery of its inhibitors. Nature. 2020 Apr 9.
3	Therapeutic options for the 2019 novel coronavirus (2019-nCoV). Nat Rev Drug Discov. 2020 Mar;19(3):149-150.
4	FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
5	Thiopurine analogs and mycophenolic acid synergistically inhibit the papain-like protease of Middle East respiratory syndrome coronavirus. Antiviral Res. 2015 Mar;115:9-16.
6	Identification and Design of Novel Small Molecule Inhibitors Against MERS-CoV Papain-Like Protease via High-Throughput Screening and Molecular Modeling Bioorg Med Chem. 2019 May 15;27(10):1981-1989.
7	SARS and MERS: recent insights into emerging coronaviruses. Nat Rev Microbiol. 2016 Aug;14(8):523-34.
8	ClinicalTrials.gov (NCT04361422) Isotretinoin in Treatment of COVID-19. U.S. National Institutes of Health.
9	Crystal structure of SARS-CoV-2 papain-like protease. Acta Pharm Sin B. 2021 Jan;11(1):237-245.
10	Structure-based Design of Antiviral Drug Candidates Targeting the SARS-CoV-2 Main Protease. Science. 2020 Apr 22;eabb4489.
11	Severe acute respiratory syndrome coronavirus papain-like novel protease inhibitors: design, synthesis, protein-ligand X-ray structure and biologic... J Med Chem. 2010 Jul 8;53(13):4968-79.