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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL78629
CHEMBL78629
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H31N3O8

Additional synonyms for CHEMBL78629 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@@H](CCC(=O)N1[C@@H](Cc2ccccc12)C(=O)O)NC(=O)C(Cc3cc ...
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Standard InChI InChI=1S/C31H31N3O8/c35-27(34-25-14-8-7-13-22(25)18-26(34)30 ...
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Standard InChI Key QJEIHINBTJNIIJ-ONEXVHNNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL78629

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
573.6 573.2111 2.92 12 162.34 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 1 11 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.33 - 5.55 .8 3 42 0.26

Structural Alerts

There are 6 structural alerts for CHEMBL78629. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QJEIHINBTJNIIJ-ONEXVHNNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL78629



BindingDB 50406908
PubChem 44317024

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