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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333057
CHEMBL2333057
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H13N3O3

Additional synonyms for CHEMBL2333057 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCNC(=O)N1C=CC(=O)NC1=O
Standard InChI InChI=1S/C9H13N3O3/c1-2-3-5-10-8(14)12-6-4-7(13)11-9(12)15/h ...
Download InChI
Standard InChI Key WHXBXWBJILSECA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333057

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
211.2 211.0957 -0.11 3 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
8.7 - 1.06 .94 1 15 0.68

Structural Alerts

There are 3 structural alerts for CHEMBL2333057. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WHXBXWBJILSECA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333057



BindingDB 50431251
Brenda 205569
PubChem 71655044
ZINC ZINC000095587584

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