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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL420720
CHEMBL420720
Compound Name DOMOATE
ChEMBL Synonyms Domoate
Max Phase 0
Trade Names
Molecular Formula C17H25NO3

Additional synonyms for CHEMBL420720 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](\C=C\C=C(/C)\C1CNC(C1C(=C)O)C(=C)O)C(=C)O
Standard InChI InChI=1S/C17H25NO3/c1-10(12(3)19)7-6-8-11(2)15-9-18-17(14(5) ...
Download InChI
Standard InChI Key LQWRAFCAHSCBDJ-RNPFBCAXSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL420720

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
291.4 291.1834 1.94 6 72.72 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.47 9.15 4.51 3.06 0 21 0.45

Structural Alerts

There are 5 structural alerts for CHEMBL420720. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LQWRAFCAHSCBDJ-RNPFBCAXSA-N
Wikipedia Domoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL420720



PubChem 44346652

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