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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2113309
CHEMBL2113309
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H38N2O3

Additional synonyms for CHEMBL2113309 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@@]6(CC[C@@]35C[ ...
Download SMILES
Standard InChI InChI=1S/C31H38N2O3/c1-33-17-15-30-26-22-11-12-24(34-2)27(26 ...
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Standard InChI Key JLGLWPIHBBGNAU-WOYXWXRWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2113309

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
486.7 486.2882 4.44 7 42.96 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.61 3.2 .32 2 36 0.59

Structural Alerts

There are 2 structural alerts for CHEMBL2113309. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JLGLWPIHBBGNAU-WOYXWXRWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2113309



BindingDB 50027250
PubChem 71454515
ZINC ZINC000101143052

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