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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL38218
CHEMBL38218
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H22N4O

Additional synonyms for CHEMBL38218 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCn1cnc2C(O)CN=CNc12
Standard InChI InChI=1S/C13H22N4O/c1-2-3-4-5-6-7-17-10-16-12-11(18)8-14-9-1 ...
Download InChI
Standard InChI Key JCNDIMKNQVCGOD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL38218

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
250.4 250.1794 2.34 6 62.44 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.95 8.15 1.53 1.2 1 18 0.76

Structural Alerts

There are 5 structural alerts for CHEMBL38218. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JCNDIMKNQVCGOD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL38218



BindingDB 50087307
Nikkaji J1.319.738E
PubChem 10562655
PubChem: Thomson Pharma 15590215

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