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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2429869
CHEMBL2429869
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H16O2

Additional synonyms for CHEMBL2429869 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C)cc1C(=O)\C=C\c2ccccc2
Standard InChI InChI=1S/C17H16O2/c1-13-8-11-17(19-2)15(12-13)16(18)10-9-14- ...
Download InChI
Standard InChI Key NEUQSOGPVIHBII-MDZDMXLPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2429869

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
252.3 252.115 3.9 4 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.44 3.44 2 19 0.61

Structural Alerts

There are 7 structural alerts for CHEMBL2429869. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NEUQSOGPVIHBII-MDZDMXLPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2429869



BindingDB 50440632
PubChem 40556371
SureChEMBL SCHEMBL15807393

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