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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL245798
CHEMBL245798
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H28N4O2

Additional synonyms for CHEMBL245798 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(N[C@@H]3C[C@H]3c4ccccc4)c(cnc2cc1OC5CCN(C)CC5)C#N
Standard InChI InChI=1S/C26H28N4O2/c1-30-10-8-19(9-11-30)32-25-14-22-21(13- ...
Download InChI
Standard InChI Key QBOYVPOZZYKQRT-NZQKXSOJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL245798

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
428.5 428.2212 4.56 6 70.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.92 4.19 3.55 3 32 0.62

Structural Alerts

There are no structural alerts for CHEMBL245798

Compound Cross References

ChemSpider ChemSpider:QBOYVPOZZYKQRT-NZQKXSOJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL245798



BindingDB 50221519
PubChem 44442739
ZINC ZINC000028952926

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