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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1231652
CHEMBL1231652
Compound Name CANALINE
ChEMBL Synonyms Canaline
Max Phase 0
Trade Names
Molecular Formula C4H10N2O3

Additional synonyms for CHEMBL1231652 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NOCC[C@H](N)C(=O)O
Standard InChI InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/ ...
Download InChI
Standard InChI Key FQPGMQABJNQLLF-VKHMYHEASA-N

Structural Alerts

There are 4 structural alerts for CHEMBL1231652. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1231652

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
134.1 134.0691 -4.28 4 98.57 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.14 9.7 -.88 -3.38 0 9 0.34

Compound Cross References

ChemSpider ChemSpider:FQPGMQABJNQLLF-VKHMYHEASA-N
Wikipedia Canaline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1231652



Human Metabolome Database HMDB12251
IBM Patent System 4F7F4C72C67B1BCCAEAF4ACF2DD676B1
KEGG Ligand C08270
MolPort MolPort-019-904-731
Nikkaji J12.573C
PDBe CAN
PubChem 441443 25246035
SureChEMBL SCHEMBL440859
ZINC ZINC01531042

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