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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL476869
CHEMBL476869
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H24N2O4

Additional synonyms for CHEMBL476869 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
Standard InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12( ...
Download InChI
Standard InChI Key VGGGPCQERPFHOB-MCIONIFRSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL476869

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
308.4 308.1736 0.53 8 112.65 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.28 6.87 .99 -1.71 1 22 0.56

Structural Alerts

There are 1 structural alerts for CHEMBL476869. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VGGGPCQERPFHOB-MCIONIFRSA-N
PubChem SID: 26755319

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL476869



ACToR 58970-76-6
BindingDB 50010142
ChEBI 3070
eMolecules 31239598
EPA CompTox Dashboard DTXSID4048430
Guide to Pharmacology 5151
IBM Patent System 0A3CBF5ED101BFFBE41D3A201A474A07
KEGG Ligand C00732
PubChem 439299 51380918
SureChEMBL SCHEMBL25971
ZINC ZINC000001532730

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