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 GYAZXEHYLQXLFK-UHFFFAOYSA-N
Smiles COc1ccc(CNC(=S)NNC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)cc1
InChI
InChI=1S/C25H24N6O2S2/c1-33-21-14-12-18(13-15-21)16-26-24(34)29-27-22(32)17-35-25-30-28-23(19-8-4-2-5-9-19)31(25)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H,27,32)(H2,26,29,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24N6O2S2
Molecular Weight 504.63
AlogP 4.99
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 150.48
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0
Assay Description Organism Bioactivity Reference
Antibacterial activity against Micrococcus luteus ATCC 10240 assessed as growth inhibition after 18 hr by CLSI broth microdilution method Micrococcus luteus 1000.0 ug.mL-1
Antibacterial activity against Bacillus cereus ATCC 10876 assessed as growth inhibition after 18 hr by CLSI broth microdilution method Bacillus cereus ATCC 10876 1000.0 ug.mL-1
Antibacterial activity against Bacillus subtilis subsp. spizizenii ATCC 6633 assessed as growth inhibition after 18 hr by CLSI broth microdilution method Bacillus subtilis subsp. spizizenii ATCC 6633 500.0 ug.mL-1
Antibacterial activity against Staphylococcus epidermidis ATCC 12228 assessed as growth inhibition after 18 hr by CLSI broth microdilution method Staphylococcus epidermidis ATCC 12228 500.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus ATCC 6538 assessed as growth inhibition after 18 hr by CLSI broth microdilution method Staphylococcus aureus 1000.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition after 18 hr by CLSI broth microdilution method Staphylococcus aureus 500.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2297838