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 LCGZFFWRYFZKSO-UHFFFAOYSA-N
Smiles CC(C)c1cc(C2=CC(=C(C#N)C(=O)N2)c3ccc(cc3)N(C)C)c(C)cc1O
InChI
InChI=1S/C24H25N3O2/c1-14(2)18-11-19(15(3)10-23(18)28)22-12-20(21(13-25)24(29)26-22)16-6-8-17(9-7-16)27(4)5/h6-12,14,28H,1-5H3,(H,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25N3O2
Molecular Weight 387.47
AlogP 4.34
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 76.36
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Talaromyces marneffei at 100 ppm after 48 hr by agar well diffusion method Talaromyces marneffei 13.0 mm
Antimicrobial activity against Aspergillus niger at 100 ppm after 48 hr by agar well diffusion method Aspergillus niger 14.0 mm
Antimicrobial activity against Staphylococcus aureus at 100 ppm after 48 hr by agar well diffusion method Staphylococcus aureus 14.0 mm
Antioxidant activity assessed as inhibition of NBT reduction at 100 ug/ml None 68.0 %
Antimicrobial activity against Escherichia coli at 100 ppm after 48 hr by agar well diffusion method Escherichia coli 14.0 mm
Antioxidant activity assessed as inhibition of NBT reduction at 80 ug/ml None 66.5 %
Antioxidant activity assessed as inhibition of NBT reduction at 40 ug/ml None 43.0 %
Antioxidant activity assessed as inhibition of NBT reduction at 60 ug/ml None 53.0 %
Antioxidant activity assessed as inhibition of NBT reduction at 20 ug/ml None 30.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2261052
PubChem 76333804