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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL394093
CHEMBL394093
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H14ClN3O

Additional synonyms for CHEMBL394093 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)c2[nH]c3cc(Cl)c(C)cc3c2C=C(C#N)C#N
Standard InChI InChI=1S/C20H14ClN3O/c1-12-7-16-17(8-13(10-22)11-23)20(24-19 ...
Download InChI
Standard InChI Key UYYOYIHUMBGDHL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL394093

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
347.8 347.0825 5.24 3 72.6 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.47 - 4.58 4.58 3 25 0.66

Structural Alerts

There are 6 structural alerts for CHEMBL394093. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UYYOYIHUMBGDHL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL394093



IBM Patent System 61FEF73D20CE407D3B99244B72BDB496
PubChem 16101425
PubChem: Thomson Pharma 24748154
SureChEMBL SCHEMBL5158006
ZINC ZINC000035088764

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