METHYL 7-(2-NITROPHENYLSULFONYL)PHENAZINE-1-CARBOXYLATE

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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 WGYZXBUMAUCEMW-UHFFFAOYSA-N
Smiles COC(=O)c1cccc2nc3cc(ccc3nc12)S(=O)(=O)c4ccccc4[N+](=O)[O-]
InChI
InChI=1S/C20H13N3O6S/c1-29-20(24)13-5-4-6-15-19(13)22-14-10-9-12(11-16(14)21-15)30(27,28)18-8-3-2-7-17(18)23(25)26/h2-11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H13N3O6S
Molecular Weight 423.4
AlogP 3.91
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 140.42
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria solani
- - - - 13.3
Botryosphaeria berengeriana
- - - - 2
Fusarium graminearum
- - - - 12.7
Fusarium oxysporum
- - - - 6.7
Mycosphaerella arachidis
- - - - 10.9

Cross References

Resources Reference
ChEMBL CHEMBL2228769
PubChem 76315052
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