N-TERT-BUTYL-2-CHLORO-N'-(3-CYANOBENZOYL)BENZOHYDRAZIDE

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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 UZDVKFJSAQWCIC-UHFFFAOYSA-N
Smiles CC(C)(C)N(NC(=O)c1cccc(c1)C#N)C(=O)c2ccccc2Cl
InChI
InChI=1S/C19H18ClN3O2/c1-19(2,3)23(18(25)15-9-4-5-10-16(15)20)22-17(24)14-8-6-7-13(11-14)12-21/h4-11H,1-3H3,(H,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18ClN3O2
Molecular Weight 355.82
AlogP 3.55
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 73.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
954.99 - - - -
Drosophila melanogaster
36307.81 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286748
PubChem 76316420
CONTENTS