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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL235689
CHEMBL235689
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H20ClF4NO2

Additional synonyms for CHEMBL235689 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cc2cc(Cl)cc(c2)C#N)C(F)(F)F
Standard InChI InChI=1S/C21H20ClF4NO2/c1-19(2,17-9-16(23)4-5-18(17)29-3)12- ...
Download InChI
Standard InChI Key UPKAUNVEGRFAII-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL235689

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
429.8 429.1119 5.56 6 53.25 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.74 - 5.42 5.42 2 29 0.61

Structural Alerts

There are 1 structural alerts for CHEMBL235689. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UPKAUNVEGRFAII-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL235689



BindingDB 50219451
IBM Patent System 9E363BE5696F6460344E46D245C10AED
PubChem 44435663
SureChEMBL SCHEMBL5533313

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