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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL22969
CHEMBL22969
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C46H58N4O9

Additional synonyms for CHEMBL22969 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5 ...
Download SMILES
Standard InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30( ...
Download InChI
Standard InChI Key JXLYSJRDGCGARV-XQKSVPLYSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL22969

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
811 810.4204 3.99 7 154.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 3 2 13 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.36 7.9 5.92 5.43 3 59 0.18

Structural Alerts

There are 4 structural alerts for CHEMBL22969. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JXLYSJRDGCGARV-XQKSVPLYSA-N
PubChem SID: 124893649 SID: 50125838

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL22969



BindingDB 227643
Brenda 125884 127062
ChEBI 27375
ChemicalBook CB8201955
eMolecules 36554170
Human Metabolome Database HMDB0014710
IBM Patent System F46A1E6BECD0B9E275EB84C1D686CF68 C0F9262F56F9D7ECB49B77766209A853
KEGG Ligand C07201
Mcule MCULE-7852064208
Metabolights MTBLC27375
MolPort MolPort-039-052-379
Nikkaji J10.131A
PharmGKB PA451877
PubChem 241903
PubChem: Thomson Pharma 14889308
SureChEMBL SCHEMBL17813675 SCHEMBL6146
ZINC ZINC000085555528

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