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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL399196
CHEMBL399196
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H18Cl2N2O2

Additional synonyms for CHEMBL399196 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)Cc1ccc(O)c(c1)C2=CC(=C(C#N)C(=O)N2)c3cc(Cl)ccc3Cl
Standard InChI InChI=1S/C22H18Cl2N2O2/c1-12(2)7-13-3-6-21(27)17(8-13)20-10- ...
Download InChI
Standard InChI Key DLKAUSIPGLKJRN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL399196

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
413.3 412.0745 5.48 4 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
7.13 - 6.68 6.19 2 28 0.7

Structural Alerts

There are no structural alerts for CHEMBL399196

Compound Cross References

ChemSpider ChemSpider:DLKAUSIPGLKJRN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL399196



BindingDB 50209184
PubChem 44431549
ZINC ZINC000028821540

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