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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2420681
CHEMBL2420681
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H14ClNO2

Additional synonyms for CHEMBL2420681 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2ccc(c(Cl)c2c1)c3cncc(OC)c3
Standard InChI InChI=1S/C17H14ClNO2/c1-20-13-5-3-11-4-6-15(17(18)16(11)8-13 ...
Download InChI
Standard InChI Key VEDXLNFHAQEVMU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2420681

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
299.8 299.0713 4.57 3 31.35 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.06 3.04 3.04 3 21 0.71

Structural Alerts

There are no structural alerts for CHEMBL2420681

Compound Cross References

ChemSpider ChemSpider:VEDXLNFHAQEVMU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2420681



BindingDB 50438996
PubChem 71818090
ZINC ZINC000096282817

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