Compound 4a [PMID: 17452318]   Click here for help

GtoPdb Ligand ID: 13557

Synonyms: 3-methyl-5-carboxyl-isoxazole
Compound class: Synthetic organic
Comment: Compound 4a is an hydroxycarboxylic acid receptor 2 (HCA2) agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 58.89
Molecular weight 127.1
XLogP 0.55
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CC1=NOC(=C1)C(=O)O
Isomeric SMILES CC1=NOC(=C1)C(=O)O
InChI InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8)
InChI Key HXIYCKAAQPHZBM-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-methyl-1,2-oxazole-5-carboxylic acid
Synonyms Click here for help
3-methyl-5-carboxyl-isoxazole
Database Links Click here for help
BindingDB Ligand 50211361
CAS Registry No. 4857-42-5 (source: PubChem)
ChEMBL Ligand CHEMBL393428
GtoPdb PubChem SID 500839967
PubChem CID 853085
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UniChem Connectivity Search for chemical match using the InChIKey HXIYCKAAQPHZBM-UHFFFAOYSA-N