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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL339231
CHEMBL339231
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H39N3O8

Additional synonyms for CHEMBL339231 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[ ...
Download SMILES
Standard InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)3 ...
Download InChI
Standard InChI Key XYFFWTYOFPSZRM-TWNAANEASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL339231

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
545.6 545.2737 1.48 4 180.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 1 11 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.59 .85 2.04 2.03 0 39 0.3

Structural Alerts

There are 10 structural alerts for CHEMBL339231. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XYFFWTYOFPSZRM-TWNAANEASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL339231



Brenda 169520
DrugBank DB13023
eMolecules 36751623
FDA SRS SLQ1AJG3VB
Nikkaji J696.835J
PubChem 9893658
PubChem: Thomson Pharma 14861442
Selleck ipi-493
SureChEMBL SCHEMBL8250568

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