ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL273291
CHEMBL273291
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H20N2O4

Additional synonyms for CHEMBL273291 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCc1c(O)noc1C[C@H](N)C(=O)O
Standard InChI InChI=1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)1 ...
Download InChI
Standard InChI Key OKJBLHIYOWSQDJ-VIFPVBQESA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL273291

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
256.3 256.1423 1.46 8 109.58 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.02 8.24 1.98 -.6 1 18 0.61

Structural Alerts

There are 3 structural alerts for CHEMBL273291. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OKJBLHIYOWSQDJ-VIFPVBQESA-N
PubChem SID: 11114197 SID: 11114198

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL273291



BindingDB 50098252
eMolecules 8318508
EPA CompTox Dashboard DTXSID00424989
Guide to Pharmacology 5448
MolPort MolPort-003-983-588
Nikkaji J1.524.061J
PubChem 6604908
PubChem: Thomson Pharma 15020574 21960245
SureChEMBL SCHEMBL660028
ZINC ZINC000003996001

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