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EBI Databases Small Molecules ChEMBL Database CHEMBL213947

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL213947
CHEMBL213947
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H19N5O10S

Additional synonyms for CHEMBL213947 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CCC(=O)N[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C ...
Download SMILES
Standard InChI InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)1 ...
Download InChI
Standard InChI Key FXEUKVKGTKDDIQ-VHSXEESVSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL213947

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
473.4 473.0853 -0.53 13 245.1 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 5 0 15 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.21 9.29 -.62 -4.13 1 32 0.14

Structural Alerts

There are 11 structural alerts for CHEMBL213947. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FXEUKVKGTKDDIQ-VHSXEESVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL213947



BindingDB 50391004
PubChem 25322935

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