MIR-D-DIBOA

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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 PBMAWYUPYSRISD-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCC(=O)ON1C(=O)COc2ccccc12
InChI
InChI=1S/C22H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-17-22(25)27-23-19-15-13-14-16-20(19)26-18-21(23)24/h13-16H,2-12,17-18H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H33NO4
Molecular Weight 375.5
AlogP 6.14
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 55.84
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Echinochloa crus-galli
- 206000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2253472
PubChem 16095172
CONTENTS