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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL140993
CHEMBL140993
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H27NO3

Additional synonyms for CHEMBL140993 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)N1CCC(CC1)OC(=O)C(O)(c2ccccc2)c3ccccc3
Standard InChI InChI=1S/C22H27NO3/c1-17(2)23-15-13-20(14-16-23)26-21(24)22( ...
Download InChI
Standard InChI Key XUTPUHGGIGOSKG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL140993

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
353.5 353.1991 3.34 5 49.77 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.29 9.01 3.2 1.59 2 26 0.84

Structural Alerts

There are 3 structural alerts for CHEMBL140993. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XUTPUHGGIGOSKG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL140993



BindingDB 50094471
Nikkaji J1.446.153A
PubChem 15636669
ZINC ZINC000013835326

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