Details of the Drug

General Information of Drug (ID: DM8KPWM)

Drug Name
MTSEA
Synonyms methanethiosulfonate ethylammonium
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 155.2
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C3H9NO2S2
IUPAC Name
2-methylsulfonothioyloxyethanamine
Canonical SMILES
CS(=O)(=S)OCCN
InChI
InChI=1S/C3H9NO2S2/c1-8(5,7)6-3-2-4/h2-4H2,1H3
InChIKey
HKERMLQDWIEJQS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53443082
TTD ID
D0V6OH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transformation-sensitive protein p120 (TRPA1) TTELV3W TRPA1_HUMAN Activator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Solute carrier family 22 member 4 (SLC22A4) OT4LOVI9 S22A4_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6272).
2 Noxious compounds activate TRPA1 ion channels through covalent modification of cysteines. Nature. 2007 Feb 1;445(7127):541-5.
3 Functional and molecular effects of mercury compounds on the human OCTN1 cation transporter: C50 and C136 are the targets for potent inhibition. Toxicol Sci. 2015 Mar;144(1):105-13. doi: 10.1093/toxsci/kfu259. Epub 2014 Dec 8.