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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449696
CHEMBL449696
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H29Cl2N3O2

Additional synonyms for CHEMBL449696 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO\C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)\C(=O)NC3CC(C)(C)NC(C)( ...
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Standard InChI InChI=1S/C23H29Cl2N3O2/c1-22(2)12-16(13-23(3,4)28-22)27-21(2 ...
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Standard InChI Key HEUAKNQPRZZHJT-ORIKXAIESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL449696

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
450.4 449.1637 5.44 5 66.15 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 1 5 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.67 6.13 3.32 2 30 0.32

Structural Alerts

There are 7 structural alerts for CHEMBL449696. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HEUAKNQPRZZHJT-ORIKXAIESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449696



BindingDB 50064182
Nikkaji J962.396E
PubChem 9803809
PubChem: Thomson Pharma 14759888
ZINC ZINC000013555341

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