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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104528
CHEMBL2104528
Compound Name OCTAMOXIN
ChEMBL Synonyms OCTAMOXIN
Max Phase 0
Trade Names
Molecular Formula C8H20N2

Additional synonyms for CHEMBL2104528 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCC(C)NN
Standard InChI InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3
Standard InChI Key FODQIVGFADUBKE-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104528

Molecule Features

CHEMBL2104528 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov OCTAMOXIN
The Cochrane Collaboration OCTAMOXIN

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
144.3 144.1626 1.81 6 38.05 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.24 2.09 1.1 0 10 0.34

Structural Alerts

There are 8 structural alerts for CHEMBL2104528. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FODQIVGFADUBKE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104528



ACToR 4684-87-1
ChEBI 134768
DrugBank DB09249
DrugCentral 3800
IBM Patent System 856ADB0B8D0AA834269ED8993058444E
Mcule MCULE-9220046974
Nikkaji J8.761K
PubChem 20811
PubChem: Thomson Pharma 15066316
SureChEMBL SCHEMBL49625

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