3-(5-PHENYL-[1,3,4]THIADIAZOL-2-YL)-2-(2-P-TOLYL-VINYL)-3H-QUINAZOLIN-4-ONE

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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 DJBNRJBKOUZQQZ-FOCLMDBBSA-N
Smiles Cc1ccc(\C=C\C2=Nc3ccccc3C(=O)N2c4nnc(s4)c5ccccc5)cc1
InChI
InChI=1S/C25H18N4OS/c1-17-11-13-18(14-12-17)15-16-22-26-21-10-6-5-9-20(21)24(30)29(22)25-28-27-23(31-25)19-7-3-2-4-8-19/h2-16H,1H3/b16-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18N4OS
Molecular Weight 422.5
AlogP 5.63
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 86.69
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aspergillus niger
- - - - 42
Bacillus subtilis
- - - - 58
Candida albicans
- - - - 50
Escherichia coli
- - - - 64
Fusarium oxysporum
- - - - 47
Pseudomonas aeruginosa
- - - - 60
Staphylococcus aureus
- - - - 61

Cross References

Resources Reference
ChEMBL CHEMBL520033
PubChem 24795185
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