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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL284895
CHEMBL284895
Compound Name
ChEMBL Synonyms (+/-)-Ibotenic Acid
Max Phase 0
Trade Names
Molecular Formula C5H6N2O4

Additional synonyms for CHEMBL284895 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(C(=O)O)c1onc(O)c1
Standard InChI InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7, ...
Download InChI
Standard InChI Key IRJCBFDCFXCWGO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL284895

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
158.1 158.0328 -2.88 2 109.58 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.26 8.38 -1.99 -4.77 1 11 0.43

Structural Alerts

There are 1 structural alerts for CHEMBL284895. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IRJCBFDCFXCWGO-UHFFFAOYSA-N
PubChem SID: 26751670 SID: 50104365 SID: 50104366 SID: 56463509 SID: 565789 SID: 85231090 SID: 90341316
Wikipedia Ibotenic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL284895



BindingDB 82355
ChEBI 5854
eMolecules 539611 1934145
Guide to Pharmacology 1371
IBM Patent System 3B1C23CB74AA2F0F21786072888CB12E
KEGG Ligand C10600
MolPort MolPort-003-983-596
Nikkaji J7.613I
PubChem 1233
PubChem: Thomson Pharma 56406882 15363851
SureChEMBL SCHEMBL153359

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