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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL116124
CHEMBL116124
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H37N3O9

Additional synonyms for CHEMBL116124 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C ...
Download SMILES
Standard InChI InChI=1S/C30H37N3O9/c1-19(2)27(33-30(40)42-17-22-12-8-5-9-13 ...
Download InChI
Standard InChI Key VMLHVWHTPKPEDC-SBJNEVENSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL116124

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
583.6 583.253 2.15 16 177.2 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 1 12 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.9 - 4.87 1.49 2 42 0.22

Structural Alerts

There are 9 structural alerts for CHEMBL116124. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VMLHVWHTPKPEDC-SBJNEVENSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL116124



BindingDB 50091572
Nikkaji J974.162C
PubChem 44341704

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