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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL314400
CHEMBL314400
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H33NO4

Additional synonyms for CHEMBL314400 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCC\C(=C\CC\C(=C\Cc1cccc2c(c[nH]c12)C3=C(O)C(=CC(=O)C3=O ...
Download SMILES
Standard InChI InChI=1S/C29H33NO4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-21- ...
Download InChI
Standard InChI Key MGQVKBCOMTVQOO-GNUCVDFRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL314400

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
459.6 459.241 6.99 9 90.39 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 1 5 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 - 8.57 5.56 2 34 0.21

Structural Alerts

There are 8 structural alerts for CHEMBL314400. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MGQVKBCOMTVQOO-GNUCVDFRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL314400



ZINC ZINC000100956408

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