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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL232316
CHEMBL232316
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H20N4O2

Additional synonyms for CHEMBL232316 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)[C@@H]1CN[C@@H](C1)C(=O)N2CCC[C@H]2C#N
Standard InChI InChI=1S/C13H20N4O2/c1-2-15-12(18)9-6-11(16-8-9)13(19)17-5-3 ...
Download InChI
Standard InChI Key XDXKQJGPKUSKOC-DCAQKATOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL232316

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
264.3 264.1586 -0.38 3 85.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.45 .74 -.19 0 19 0.73

Structural Alerts

There are 1 structural alerts for CHEMBL232316. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XDXKQJGPKUSKOC-DCAQKATOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL232316



BindingDB 50205215
Brenda 36792
PubChem 44429614
ZINC ZINC000028816243

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