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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL158007
CHEMBL158007
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H28N2

Additional synonyms for CHEMBL158007 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCc1nc2ccccc2[nH]1
Standard InChI InChI=1S/C18H28N2/c1-2-3-4-5-6-7-8-9-10-15-18-19-16-13-11-12 ...
Download InChI
Standard InChI Key GFKNPGTWLJFDKJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL158007

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
272.4 272.2252 5.64 10 28.68 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.98 5.79 7.35 7.33 2 20 0.56

Structural Alerts

There are 9 structural alerts for CHEMBL158007. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GFKNPGTWLJFDKJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL158007



BindingDB 50404855
eMolecules 4327278
EPA CompTox Dashboard DTXSID10332647
IBM Patent System 47F9ED3E7698363288F1B3332D142E86
Mcule MCULE-4247516237
MolPort MolPort-000-366-978
Nikkaji J873.051B
PubChem 459455
PubChem: Thomson Pharma 123104192
SureChEMBL SCHEMBL3165188
ZINC ZINC000043422708

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