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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL268472
CHEMBL268472
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H20N2O4

Additional synonyms for CHEMBL268472 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-SECBINFHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL268472

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 CHEMBL268472. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OKJBLHIYOWSQDJ-SECBINFHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL268472



BindingDB 50098253
Nikkaji J1.524.062H
PubChem 10491287
PubChem: Thomson Pharma 15515851
ZINC ZINC000003996002

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