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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL70878
CHEMBL70878
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H24N2O4

Additional synonyms for CHEMBL70878 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-IHRRRGAJSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL70878

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 CHEMBL70878. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VGGGPCQERPFHOB-IHRRRGAJSA-N
PubChem SID: 11110862 SID: 11110863

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL70878



BindingDB 50046325
IBM Patent System C99E4CE00A5E1FF74896C76A7885F926
Nikkaji J528.694H
PubChem 6603747
SureChEMBL SCHEMBL5812930
ZINC ZINC000007996813

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