BUTYL 7-AMINO-6-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 XRDWULVMRUSFQX-UHFFFAOYSA-N
Smiles CCCCOC(=O)c1cccc2nc3c(c(N)ccc3nc12)[N+](=O)[O-]
InChI
InChI=1S/C17H16N4O4/c1-2-3-9-25-17(22)10-5-4-6-12-14(10)19-13-8-7-11(18)16(21(23)24)15(13)20-12/h4-8H,2-3,9,18H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16N4O4
Molecular Weight 340.33
AlogP 3.39
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 123.91
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria solani
- - - - 17.2
Botryosphaeria berengeriana
- - - - 16.1
Fusarium graminearum
- - - - 25
Fusarium oxysporum
- - - - 17.9
Mycosphaerella arachidis
- - - - 12.5

Cross References

Resources Reference
ChEMBL CHEMBL2228886
PubChem 46188848
CONTENTS