TETRODOTOXIN

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 3KUM2721U9

Structure
InChI Key CFMYXEVWODSLAX-QOZOJKKESA-N
Smile NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChI
InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N3O8
Molecular Weight 319.27
AlogP -5.52
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 1.0
Polar Surface Area 190.25
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 4-14 2 - 79-87

Indications

Mesh Heading Maximum Phase Reference
Neuralgia; Peripheral Nervous System Diseases Phase 2 ClinicalTrials
Cancer Pain Phase 3 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 4368-28-9
ChEMBL CHEMBL507974
FDA SRS 3KUM2721U9
Guide to Pharmacology 2616
PDB 9SR
PubChem 11174599
SureChEMBL SCHEMBL6406675
ZINC ZINC000013780673
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