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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL479778
CHEMBL479778
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H20N4O

Additional synonyms for CHEMBL479778 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCNC(C)(C)c1nc2c(cccc2[nH]1)C(=O)N
Standard InChI InChI=1S/C14H20N4O/c1-4-8-16-14(2,3)13-17-10-7-5-6-9(12(15)1 ...
Download InChI
Standard InChI Key XYBZQRLHBMBCTQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL479778

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
260.3 260.1637 1.9 5 83.8 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 12.27 2.81 1.28 2 19 0.77

Structural Alerts

There are no structural alerts for CHEMBL479778

Compound Cross References

ChemSpider ChemSpider:XYBZQRLHBMBCTQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL479778



BindingDB 50251619
IBM Patent System AD57E7E52451A6E23114CA42BB26FC52
PubChem 11959814
PubChem: Thomson Pharma 17418122
SureChEMBL SCHEMBL3105529
ZINC ZINC000040935634

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