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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL391106
CHEMBL391106
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H14Cl2N2O2

Additional synonyms for CHEMBL391106 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1C2=CC(=C(C#N)C(=O)N2)c3cc(Cl)ccc3Cl)c4ccccc4
Standard InChI InChI=1S/C24H14Cl2N2O2/c25-16-7-8-21(26)18(11-16)17-12-22(28 ...
Download InChI
Standard InChI Key LWJXZHBKKRIBDK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL391106

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
433.3 432.0432 5.35 3 73.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.61 - 5.81 4.92 3 30 0.59

Structural Alerts

There are no structural alerts for CHEMBL391106

Compound Cross References

ChemSpider ChemSpider:LWJXZHBKKRIBDK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL391106



BindingDB 50209195
IBM Patent System 3D51B1155B70E0675308DB0D385A7919
PubChem 44431543
SureChEMBL SCHEMBL2070209
ZINC ZINC000028821534

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