ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333811
CHEMBL2333811
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C36H38BrNO10

Additional synonyms for CHEMBL2333811 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)c3ccc(Br ...
Download SMILES
Standard InChI InChI=1S/C36H38BrNO10/c1-19(39)44-18-35(4)26-16-28(47-32(42) ...
Download InChI
Standard InChI Key QAORGHLWCCFYCD-HRSZXCBJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333811

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
724.6 723.1679 5.81 6 151.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 1 3 11 1 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.61 5.01 6.67 6.67 3 48 0.24

Structural Alerts

There are 6 structural alerts for CHEMBL2333811. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QAORGHLWCCFYCD-HRSZXCBJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333811



BindingDB 50429598
Brenda 210072
PubChem 71560925
PubChem: Thomson Pharma 163561194
ZINC ZINC000095586621

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