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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1778663
CHEMBL1778663
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H28N6O

Additional synonyms for CHEMBL1778663 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](CCCC(C)(C)O)Nc1nc(Nc2cc(C)[nH]n2)cc(C)c1C#N
Standard InChI InChI=1S/C19H28N6O/c1-12-9-16(22-17-10-14(3)24-25-17)23-18(1 ...
Download InChI
Standard InChI Key XHHRGYCOEVNAKV-ZDUSSCGKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1778663

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
356.5 356.2325 3.78 8 109.65 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.43 4.94 4.94 2 26 0.57

Structural Alerts

There are 1 structural alerts for CHEMBL1778663. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XHHRGYCOEVNAKV-ZDUSSCGKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1778663



BindingDB 50343939
PubChem 24783396
PubChem: Thomson Pharma 49707763
ZINC ZINC000071295347

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