NEOSAXITOXIN

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 6YRL8BWD9H

Structure
InChI Key PPEKGEBBBBNZKS-HGRQIUPRSA-N
Smile N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N=C(N)N[C@]23N1CCC3(O)O
InChI
InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H17N7O5
Molecular Weight 315.29
AlogP -3.54
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 2.0
Polar Surface Area 193.75
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 22.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pain 1 D010146 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 64296-20-4
ChEBI 167561
ChEMBL CHEMBL4297307
DrugBank DB12989
EPA CompTox DTXSID70880098
FDA SRS 6YRL8BWD9H
Human Metabolome Database HMDB0029369
PubChem 21117946
SureChEMBL SCHEMBL21803819
CONTENTS