ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2338728
CHEMBL2338728
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H37NO4

Additional synonyms for CHEMBL2338728 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)Cc4ccccc4)[C@H]5Cc6ccc(O)c ...
Download SMILES
Standard InChI InChI=1S/C31H37NO4/c1-35-31-12-11-29(17-22(31)24(34)15-19-5- ...
Download InChI
Standard InChI Key GEEWMWWZQHKOGH-ALNMUMNJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2338728

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
487.6 487.2723 4.22 6 62.16 NEUTRAL


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
9.42 8.1 2.86 2.07 2 36 0.64

Structural Alerts

There are no structural alerts for CHEMBL2338728

Compound Cross References

ChemSpider ChemSpider:GEEWMWWZQHKOGH-ALNMUMNJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2338728



BindingDB 50430608
PubChem 71625394
ZINC ZINC000095592635

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