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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1375444
CHEMBL1375444
Compound Name AZEPANE
ChEMBL Synonyms Azepane
Max Phase 0
Trade Names
Molecular Formula C6H13N

Additional synonyms for CHEMBL1375444 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CCCNCC1
Standard InChI InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
Standard InChI Key ZSIQJIWKELUFRJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1375444

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
99.2 99.1048 1.15 0 12.03 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 11.24 1.14 -1.89 0 7 0.48

Structural Alerts

There are no structural alerts for CHEMBL1375444

Compound Cross References

ChemSpider ChemSpider:ZSIQJIWKELUFRJ-UHFFFAOYSA-N
PubChem SID: 144208680 SID: 144213621 SID: 17388980

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1375444



ACToR 111-49-9
Brenda 27142 78622
ChEBI 32616
ChemicalBook CB6852841
eMolecules 516688
EPA CompTox Dashboard DTXSID1026879
FDA SRS CZD076G73R
IBM Patent System 9F5C39B54CDCE49C0334141AC293F7DD
Mcule MCULE-6467465155
MolPort MolPort-000-871-530
Nikkaji J22.113I
NMRShiftDB 20025609
PubChem 8119
PubChem: Thomson Pharma 15114428
SureChEMBL SCHEMBL26492
ZINC ZINC000003636476

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