General Information of Drug (ID: DMEKI1B)

Drug Name
4,9-anhydro-tetrodotoxin
Synonyms 4,9-anhydro-TTX; 4,9-ah-TTX
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): 2 Molecular Weight (mw) 302.26
Logarithm of the Partition Coefficient (xlogp) -4.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C11H16N3O7+
IUPAC Name
7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6-aza-8-azoniapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol
Canonical SMILES
C(C1(C2C3C4[NH+]=C(NC35C(C1OC(C5O4)(O2)O)O)N)O)O
InChI
InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/p+1
InChIKey
STNXQECXKDMLJK-UHFFFAOYSA-O
Cross-matching ID
PubChem CID
73755148
TTD ID
D04HXU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated sodium channel alpha Nav1.6 (SCN8A) TT54ERL SCN8A_HUMAN Blocker (channel blocker) [2]
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: 5730).
2 The TTX metabolite 4,9-anhydro-TTX is a highly specific blocker of the Na(v1.6) voltage-dependent sodium channel. Am J Physiol Cell Physiol. 2007 Aug;293(2):C783-9.