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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL169701
CHEMBL169701
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H24N2

Additional synonyms for CHEMBL169701 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCc1nc2cc(C)c(C)cc2[nH]1
Standard InChI InChI=1S/C16H24N2/c1-4-5-6-7-8-9-16-17-14-10-12(2)13(3)11-15 ...
Download InChI
Standard InChI Key GTEGRXCPVCQCAA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL169701

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
244.4 244.1939 4.69 6 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
12.75 6.36 6.15 6.08 2 18 0.73

Structural Alerts

There are 5 structural alerts for CHEMBL169701. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GTEGRXCPVCQCAA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL169701



BindingDB 50404940
PubChem 44382280
PubChem: Thomson Pharma 134428474
SureChEMBL SCHEMBL19025143
ZINC ZINC000043439808

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