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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2113311
CHEMBL2113311
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H36N2O3

Additional synonyms for CHEMBL2113311 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@@]12CC[C@@]3(C[C@@H]1CNC\C=C\c4ccccc4)[C@H]5Cc6ccc(O)c7 ...
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Standard InChI InChI=1S/C30H36N2O3/c1-32-16-14-29-25-21-10-11-23(33)26(25)3 ...
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Standard InChI Key XYKPUZDBFYADTM-BNSXOKBISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2113311

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
472.6 472.2726 4.14 6 53.96 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.33 9.62 2.68 -.1 2 35 0.62

Structural Alerts

There are 2 structural alerts for CHEMBL2113311. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XYKPUZDBFYADTM-BNSXOKBISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2113311



BindingDB 50027248
PubChem 71459952
ZINC ZINC000101141361

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