BUTYL 6-(4-CHLOROBUTANAMIDO)-7-NITROPHENAZINE-1-CARBOXYLATE

/static/temp/default.svg Search structure
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 WLNLQHJOZDWZQF-UHFFFAOYSA-N
Smiles CCCCOC(=O)c1cccc2nc3c(NC(=O)CCCCl)c(ccc3nc12)[N+](=O)[O-]
InChI
InChI=1S/C21H21ClN4O5/c1-2-3-12-31-21(28)13-6-4-7-14-18(13)23-15-9-10-16(26(29)30)20(19(15)24-14)25-17(27)8-5-11-22/h4,6-7,9-10H,2-3,5,8,11-12H2,1H3,(H,25,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21ClN4O5
Molecular Weight 444.87
AlogP 4.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 127.0
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria solani
- - - - 17.4
Botryosphaeria berengeriana
- - - - 37.1
Fusarium graminearum
- - - - 51.5
Fusarium oxysporum
- - - - 16
Mycosphaerella arachidis
- - - - 11.1

Cross References

Resources Reference
ChEMBL CHEMBL2228779
PubChem 46188846
CONTENTS