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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2338742
CHEMBL2338742
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H43NO4

Additional synonyms for CHEMBL2338742 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)c7 ...
Download SMILES
Standard InChI InChI=1S/C31H43NO4/c1-35-31-12-11-29(17-22(31)24(34)15-19-5- ...
Download InChI
Standard InChI Key CJVVNMVLRRLQPI-FILMBXGFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2338742

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
493.7 493.3192 4.95 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 3.62 2.83 1 36 0.59

Structural Alerts

There are no structural alerts for CHEMBL2338742

Compound Cross References

ChemSpider ChemSpider:CJVVNMVLRRLQPI-FILMBXGFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2338742



BindingDB 50430590
PubChem 71625027
ZINC ZINC000095588728

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