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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1494424
CHEMBL1494424
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H15N3O5

Additional synonyms for CHEMBL1494424 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1
Standard InChI InChI=1S/C12H15N3O5/c1-8(2)13-12(18)14-10(16)7-20-11(17)9-3- ...
Download InChI
Standard InChI Key XKCOGBXTAAMQSL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1494424

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
281.3 281.1012 -0.29 4 111.44 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.14 - -1.42 -1.42 1 20 0.45

Structural Alerts

There are 5 structural alerts for CHEMBL1494424. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XKCOGBXTAAMQSL-UHFFFAOYSA-N
PubChem SID: 24834095

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1494424



eMolecules 15228213
MolPort MolPort-004-261-545
PubChem 2392142
ZINC ZINC000003276635

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