ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201260
CHEMBL1201260
Compound Name BETHANIDINE
ChEMBL Synonyms ESBATAL | BW-467-C-60 | BETHANIDINE SULFATE | Bethanidine | BETANIDINE SULFATE | BENDOGEN | BETANIDINE | TENATHAN
Max Phase 4 (Approved)
Trade Names BENDOGEN | TENATHAN | ESBATAL
Molecular Formula C10H15N3

Additional synonyms for CHEMBL1201260 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN\C(=N/C)\NCc1ccccc1
Standard InChI InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2 ...
Download InChI
Standard InChI Key NIVZHWNOUVJHKV-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1201260

Molecule Features

CHEMBL1201260 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Norepinephrine transporter substrate Norepinephrine transporter ISBN PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HypertensionD006973EFO:0000537hypertension4ATC

Clinical Data

ClinicalTrials.gov BETHANIDINE
The Cochrane Collaboration BETHANIDINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
177.3 177.1266 0.98 2 36.42 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 12.81 1.73 -.26 1 13 0.52

Structural Alerts

There are 2 structural alerts for CHEMBL1201260. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C02 - ANTIHYPERTENSIVES
C02C - ANTIADRENERGIC AGENTS, PERIPHERALLY ACTING
C02CC - Guanidine derivatives
C02CC01 - betanidine

ChemSpider ChemSpider:NIVZHWNOUVJHKV-UHFFFAOYSA-N
Wikipedia Bethanidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201260



ACToR 55-73-2
ChEBI 37937
DrugBank DB00217
DrugCentral 359
EPA CompTox Dashboard DTXSID7022677
FDA SRS W8S3YM7AUU
Guide to Pharmacology 7618
Human Metabolome Database HMDB0014362
IBM Patent System 9F440E49982B1B10D99368096E032F83
Nikkaji J4.563B
PubChem 2368
PubChem: Thomson Pharma 15017208
SureChEMBL SCHEMBL34432
ZINC ZINC000002041046

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NIVZHWNOUVJHKV-UHFFFAOYSA-N spacer
spacer