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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2426754
CHEMBL2426754
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15N3O4

Additional synonyms for CHEMBL2426754 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@H](C[C@@H]1CC(=NN1c2ccccc2)C(=O)O)C(=O)O
Standard InChI InChI=1S/C13H15N3O4/c14-10(12(17)18)6-9-7-11(13(19)20)15-16( ...
Download InChI
Standard InChI Key CCLMIOJNRWMLFK-NXEZZACHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2426754

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
277.3 277.1063 0.51 5 116.22 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.22 9.3 -.17 -3.68 1 20 0.72

Structural Alerts

There are 2 structural alerts for CHEMBL2426754. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CCLMIOJNRWMLFK-NXEZZACHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2426754



PubChem 49779667
PubChem: Thomson Pharma 103052140
ZINC ZINC000096932423

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