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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL280076
CHEMBL280076
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H20N2

Additional synonyms for CHEMBL280076 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)CCC#CCCc1c[nH]cn1
Standard InChI InChI=1S/C13H20N2/c1-13(2,3)9-7-5-4-6-8-12-10-14-11-15-12/h1 ...
Download InChI
Standard InChI Key CNQBABLURIQXNU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL280076

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
204.3 204.1626 3.17 3 28.68 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.16 3.71 3.39 1 15 0.75

Structural Alerts

There are 3 structural alerts for CHEMBL280076. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CNQBABLURIQXNU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL280076



BindingDB 50070214
IBM Patent System 2DFD6D0ACDE59E7FA3378EAD54813B57
Nikkaji J1.127.050F
PubChem 10219888
PubChem: Thomson Pharma 15220093
SureChEMBL SCHEMBL7619037
ZINC ZINC000013795235

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