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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL98657
CHEMBL98657
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H25NO9

Additional synonyms for CHEMBL98657 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C\c1ccc(OCC=C)c(c1)C(=O)O)\C(=O)N[C@@H]2[C@H](O)[C@@H]( ...
Download SMILES
Standard InChI InChI=1S/C21H25NO9/c1-3-6-29-13-5-4-11(8-12(13)21(27)28)7-10 ...
Download InChI
Standard InChI Key ZXTNUXWETZFRPB-SYZFGPMRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL98657

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
435.4 435.1529 -0.32 7 154.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.48 - .51 -2.58 1 31 0.29

Structural Alerts

There are 6 structural alerts for CHEMBL98657. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZXTNUXWETZFRPB-SYZFGPMRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL98657



PubChem 44330677
ZINC ZINC000026737823

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