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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333031
CHEMBL2333031
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19N3O3

Additional synonyms for CHEMBL2333031 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCNC(=O)N1C=C(C)C(=O)NC1=O
Standard InChI InChI=1S/C12H19N3O3/c1-3-4-5-6-7-13-11(17)15-8-9(2)10(16)14- ...
Download InChI
Standard InChI Key VEEWGVTWJDZTKK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333031

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
253.3 253.1426 0.98 5 83.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.86 - 2.49 2.44 1 18 0.77

Structural Alerts

There are 3 structural alerts for CHEMBL2333031. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VEEWGVTWJDZTKK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333031



BindingDB 50431273
Brenda 205585 205584
PubChem 71716387
ZINC ZINC000095591057

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