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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12980
CHEMBL12980
Compound Name QUINUCLIDINYL BENZILATE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23NO3

Additional synonyms for CHEMBL12980 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4
Standard InChI InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)2 ...
Download InChI
Standard InChI Key HGMITUYOCPPQLE-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12980

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
337.4 337.1678 3.15 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
11.28 8.69 2.43 1.13 2 25 0.85

Structural Alerts

There are 3 structural alerts for CHEMBL12980. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HGMITUYOCPPQLE-UHFFFAOYSA-N
Wikipedia 3-Quinuclidinyl_benzilate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12980



ACToR 62869-69-6 4478-53-9 160902-51-2
BindingDB 50010096
Brenda 138749
eMolecules 6215182
Guide to Pharmacology 3260 318
IBM Patent System 176190118EF62C5ECB741C6B1F8519F2
Nikkaji J62.255I J366.287J
PubChem 23056
PubChem: Thomson Pharma 14875530
SureChEMBL SCHEMBL59698

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