METHYL 7-TOSYLPHENAZINE-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 KBVKQWGDPUXJDB-UHFFFAOYSA-N
Smiles COC(=O)c1cccc2nc3cc(ccc3nc12)S(=O)(=O)c4ccc(C)cc4
InChI
InChI=1S/C21H16N2O4S/c1-13-6-8-14(9-7-13)28(25,26)15-10-11-17-19(12-15)22-18-5-3-4-16(20(18)23-17)21(24)27-2/h3-12H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16N2O4S
Molecular Weight 392.43
AlogP 4.5
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 94.6
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria solani
- - - - 33.3
Botryosphaeria berengeriana
- - - - 8
Fusarium graminearum
- - - - 17.5
Fusarium oxysporum
- - - - 13.5
Mycosphaerella arachidis
- - - - 22.2

Cross References

Resources Reference
ChEMBL CHEMBL2228771
PubChem 76318704
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