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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL109117
CHEMBL109117
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H27NO2

Additional synonyms for CHEMBL109117 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc2c(cc1C(=C)c3ccc(cn3)C(=O)O)C(C)(C)CCC2(C)C
Standard InChI InChI=1S/C23H27NO2/c1-14-11-18-19(23(5,6)10-9-22(18,3)4)12-1 ...
Download InChI
Standard InChI Key ALRYLNXZUBATMZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL109117

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
349.5 349.2042 5.5 3 50.19 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.08 4.67 5.84 2.79 2 26 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL109117. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ALRYLNXZUBATMZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL109117



BindingDB 50032666
IBM Patent System 31E1E85F649E3554073151E61C774B4B
PubChem 10360455
PubChem: Thomson Pharma 15373617
SureChEMBL SCHEMBL726852
ZINC ZINC000013742677

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