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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL461325
CHEMBL461325
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H27N3O

Additional synonyms for CHEMBL461325 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c3ccccc3N1C(=O)Nc4ccccc4
Standard InChI InChI=1S/C25H27N3O/c1-3-22-18(2)24(26-19-12-6-4-7-13-19)21-1 ...
Download InChI
Standard InChI Key NXHZGQGDNJFJIQ-XANCMCCPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL461325

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
385.5 385.2154 6.31 4 44.37 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.3 4.03 6.14 6.14 3 29 0.55

Structural Alerts

There are no structural alerts for CHEMBL461325

Compound Cross References

ChemSpider ChemSpider:NXHZGQGDNJFJIQ-XANCMCCPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461325



BindingDB 50245981
PubChem 44562795
ZINC ZINC000040860713

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