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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL424777
CHEMBL424777
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H27N3O

Additional synonyms for CHEMBL424777 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(CC)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Standard InChI InChI=1S/C21H27N3O/c1-4-15(5-2)23-21(25)14-9-17-16-7-6-8-18- ...
Download InChI
Standard InChI Key ZQONRMXCBQXYCK-AUUYWEPGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL424777

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
337.5 337.2154 3.34 4 48.13 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.19 4.65 4.35 2 25 0.9

Structural Alerts

There are no structural alerts for CHEMBL424777

Compound Cross References

ChemSpider ChemSpider:ZQONRMXCBQXYCK-AUUYWEPGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL424777



BindingDB 50033874
Nikkaji J665.049J
PubChem 10019984
PubChem: Thomson Pharma 15001223
ZINC ZINC000013740708

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