ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3144027
CHEMBL3144027
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H12N2O6

Additional synonyms for CHEMBL3144027 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O
Standard InChI InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8 ...
Download InChI
Standard InChI Key PTJWIQPHWPFNBW-GBNDHIKLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3144027

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
244.2 244.0695 -2.78 2 135.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.52 - -2.69 -2.78 1 17 0.38

Structural Alerts

There are no structural alerts for CHEMBL3144027

Compound Cross References

ChemSpider ChemSpider:PTJWIQPHWPFNBW-GBNDHIKLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3144027



Brenda 7276 113143
ChEBI 17802
Human Metabolome Database HMDB0000767
IBM Patent System 64F8CB2137D2C75044DB941F1EF427D5
KEGG Ligand C02067
Metabolights MTBLC17802
MolPort MolPort-035-683-247
Nikkaji J20.385H
PubChem 15047
PubChem: Thomson Pharma 15122004
Rhea 17802
SureChEMBL SCHEMBL64635
ZINC ZINC000004095788

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