3-(5-(4-METHOXYPHENYL)-1,3,4-THIADIAZOL-2-YL)-2-(4-METHOXYSTYRYL)QUINAZOLIN-4(3H)-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 YMLUWSAKCWZSQO-CXUHLZMHSA-N
Smiles COc1ccc(\C=C\C2=Nc3ccccc3C(=O)N2c4nnc(s4)c5ccc(OC)cc5)cc1
InChI
InChI=1S/C26H20N4O3S/c1-32-19-12-7-17(8-13-19)9-16-23-27-22-6-4-3-5-21(22)25(31)30(23)26-29-28-24(34-26)18-10-14-20(33-2)15-11-18/h3-16H,1-2H3/b16-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20N4O3S
Molecular Weight 468.53
AlogP 5.11
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 105.15
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aspergillus niger
- - - - 32
Bacillus subtilis
- - - - 49
Candida albicans
- - - - 36
Escherichia coli
- - - - 65
Fusarium oxysporum
- - - - 32
Pseudomonas aeruginosa
- - - - 63
Staphylococcus aureus
- - - - 66

Cross References

Resources Reference
ChEMBL CHEMBL451741
PubChem 24795440
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