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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201323
CHEMBL1201323
Compound Name BETAZOLE
ChEMBL Synonyms BETAZOLE | BETAZOLIUM CHLORIDE | AMETAZOLE | HISTALOG | BETAZOLE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names HISTALOG
Molecular Formula C5H9N3

Additional synonyms for CHEMBL1201323 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCc1cc[nH]n1
Standard InChI InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)
Standard InChI Key JXDFEQONERDKSS-UHFFFAOYSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1201323

Molecule Features

CHEMBL1201323 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Histamine H2 receptor agonist Histamine H2 receptor ISBN PubMed

Clinical Data

ClinicalTrials.gov BETAZOLE
The Cochrane Collaboration BETAZOLE

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
111.2 111.0796 -0.16 2 54.7 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.21 -.36 -1.97 1 8 0.56

Structural Alerts

There are no structural alerts for CHEMBL1201323

Compound Cross References

ATC V - VARIOUS
V04 - DIAGNOSTIC AGENTS
V04C - OTHER DIAGNOSTIC AGENTS
V04CG - Tests for gastric secretion
V04CG02 - betazole

ChemSpider ChemSpider:JXDFEQONERDKSS-UHFFFAOYSA-N
PubChem SID: 11112911
Wikipedia Betazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201323



ACToR 105-20-4
ChEBI 59170
DrugBank DB00272
DrugCentral 357
eMolecules 34962 31503597
EPA CompTox Dashboard DTXSID7022675
FDA SRS 1C065P542O
Guide to Pharmacology 7126
Human Metabolome Database HMDB0014417
IBM Patent System 9D629C4D925EF53C027208B1B2F17BF3 A791F75F95939B7DB8514CD7C6FECFA6
LINCS LSM-5366
Mcule MCULE-6411210232
MolPort MolPort-001-787-387
Nikkaji J5.041E
PharmGKB PA164784036
PubChem 7741
PubChem: Thomson Pharma 15066099
SureChEMBL SCHEMBL157155
ZINC ZINC000000001028

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