ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL165084
CHEMBL165084
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H19NO9

Additional synonyms for CHEMBL165084 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C( ...
Download SMILES
Standard InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7 ...
Download InChI
Standard InChI Key SQVRNKJHWKZAKO-PFQGKNLYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL165084

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
309.3 309.106 -3.36 5 176.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 7 1 10 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.31 - -1.9 -5.63 0 21 0.27

Structural Alerts

There are no structural alerts for CHEMBL165084

Compound Cross References

ChemSpider ChemSpider:SQVRNKJHWKZAKO-PFQGKNLYSA-N
PubChem SID: 93576699
Wikipedia Neuraminic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL165084



ACToR 1904-24-1 126934-33-6
BindingDB 50063302
Brenda 22978 1166 36637 84246 163401 2917 24535 173195 5774 173833 899 730
ChEBI 45744
DrugBank DB04265
eMolecules 30152347 713382 29543565
FDA SRS TIP79W5HPN
Human Metabolome Database HMDB0000230
IBM Patent System 35D3A3D72D9FF73A1AB79DAE0A9CCE10
Metabolights MTBLC45744
MolPort MolPort-004-956-456
Nikkaji J566.854I
PDBe SLB
PubChem 445063
PubChem: Drugs of the Future 136349998
PubChem: Thomson Pharma 14776496
SureChEMBL SCHEMBL22412
ZINC ZINC000003793840

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