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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3290716
CHEMBL3290716
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H23N3O3

Additional synonyms for CHEMBL3290716 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1coc2ccc(Oc3ccncc3C(=O)N4CCN(C5CC5)c6ccccc46)cc12
Standard InChI InChI=1S/C26H23N3O3/c1-17-16-31-24-9-8-19(14-20(17)24)32-25- ...
Download InChI
Standard InChI Key XSQWZZWJHWYIQW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3290716

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
425.5 425.1739 4.49 4 58.81 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.34 6.13 6.1 4 32 0.48

Structural Alerts

There are no structural alerts for CHEMBL3290716

Compound Cross References

ChemSpider ChemSpider:XSQWZZWJHWYIQW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3290716



BindingDB 50019475
PubChem 71626699
ZINC ZINC000169349707

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