4-(BENZO[C][1,2,5]OXADIAZOL-5-YLMETHOXY)-3-METHYLBENZOFURAN-2-CARBOXYLIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key CMIBWCCRWSUGLJ-UHFFFAOYSA-N
Smiles Cc1c(oc2cccc(OCc3ccc4nonc4c3)c12)C(=O)O
InChI
InChI=1S/C17H12N2O5/c1-9-15-13(3-2-4-14(15)23-16(9)17(20)21)22-8-10-5-6-11-12(7-10)19-24-18-11/h2-7H,8H2,1H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12N2O5
Molecular Weight 324.29
AlogP 3.68
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 98.59
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Endothelin receptor
- 39-1070 - - 70
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 39-1070 - - 70

Cross References

Resources Reference
ChEMBL CHEMBL2296900
PubChem 76320429
CONTENTS