3-METHYL-4-(PENTYLOXY)BENZOFURAN-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 HADBAMSUBSGEHT-UHFFFAOYSA-N
Smiles CCCCCOc1cccc2oc(C(=O)O)c(C)c12
InChI
InChI=1S/C15H18O4/c1-3-4-5-9-18-11-7-6-8-12-13(11)10(2)14(19-12)15(16)17/h6-8H,3-5,9H2,1-2H3,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O4
Molecular Weight 262.3
AlogP 4.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 59.67
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 19.0

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
- - - - 46.8
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 46.8

Cross References

Resources Reference
ChEMBL CHEMBL2296893
PubChem 76327625
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