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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL403274
CHEMBL403274
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H22ClFN2

Additional synonyms for CHEMBL403274 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CC(C)(C)Nc2c(C)cc(c(Cl)c12)c3cc(F)cc4cc[nH]c34
Standard InChI InChI=1S/C21H22ClFN2/c1-11-7-15(16-9-14(23)8-13-5-6-24-20(13 ...
Download InChI
Standard InChI Key DSMDXILQYZQPHU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL403274

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
356.9 356.1456 6.63 1 27.82 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.51 6.56 6.56 3 25 0.5

Structural Alerts

There are no structural alerts for CHEMBL403274

Compound Cross References

ChemSpider ChemSpider:DSMDXILQYZQPHU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL403274



BindingDB 50377346
IBM Patent System 5090FDDBE08152E08AD53063CB31CE6D
PubChem 11631784
PubChem: Thomson Pharma 16734952
SureChEMBL SCHEMBL5653784

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