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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL401054
CHEMBL401054
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H28N4O3

Additional synonyms for CHEMBL401054 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c4ccccc4)c2cc1OCCN5CCOCC5
Standard InChI InChI=1S/C26H28N4O3/c1-31-24-15-22-21(14-25(24)33-12-9-30-7- ...
Download InChI
Standard InChI Key SIMNHPGTUXYIRW-NZQKXSOJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL401054

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
444.5 444.2161 3.79 8 79.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6 3.52 3.5 3 33 0.57

Structural Alerts

There are no structural alerts for CHEMBL401054

Compound Cross References

ChemSpider ChemSpider:SIMNHPGTUXYIRW-NZQKXSOJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL401054



BindingDB 50221521
PubChem 44442733
ZINC ZINC000028952909

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