TEBUFENOZIDE

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII TNN5MI5EKF
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 QYPNKSZPJQQLRK-UHFFFAOYSA-N
Smiles CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C
InChI
InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28N2O2
Molecular Weight 352.47
AlogP 4.92
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aedes aegypti
- - - 25.12 -
Anthonomus grandis
- - - 12589.25 -
Bombyx mori
1.12-1.23 - - - -
Chilo suppressalis
- - - 1.26 -
Chironomus tentans
- - - 10 -
Choristoneura fumiferana
- - - 0.501 -
Drosophila melanogaster
524.81-6606.93 - - 251.19 -
Heliothis virescens
- - - 3.16 -
Leptinotarsa decemlineata
- - - 2511.89 -
Locusta migratoria
- - - 100000 -
Lucilia cuprina
- - - 158.49 -
Nezara viridula
- 20000-28000 - 16800-25118.86 -
Plodia interpunctella
- - - 3.16 -
Spodoptera littoralis
2.19 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL226968
FDA SRS TNN5MI5EKF
PubChem 91773
SureChEMBL SCHEMBL64845
ZINC ZINC01092859
CONTENTS