HEPTYL 8-(1-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YL)ETHOXY)OCTANOATE

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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 CMYQYGNVRMQNQV-UHFFFAOYSA-N
Smiles CCCCCCCOC(=O)CCCCCCCOC(Cn1ccnc1)c2ccc(Cl)cc2Cl
InChI
InChI=1S/C26H38Cl2N2O3/c1-2-3-4-7-11-18-33-26(31)12-9-6-5-8-10-17-32-25(20-30-16-15-29-21-30)23-14-13-22(27)19-24(23)28/h13-16,19,21,25H,2-12,17-18,20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H38Cl2N2O3
Molecular Weight 497.5
AlogP 7.53
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 19.0
Polar Surface Area 53.35
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Arabidopsis thaliana
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Cross References

Resources Reference
ChEMBL CHEMBL2270287
PubChem 11713010
CONTENTS