Details of the Drug

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

Topological Polar Surface Area (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

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]

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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.
3	Antibodies and venom peptides: new modalities for ion channels. Nat Rev Drug Discov. 2019 May;18(5):339-357.
4	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5	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. (Target id: 583).