BIS-[4-METHOXY-3-[3-(4-FLUOROPHENYL)-2-METHYL-6-(4-CHLOROPHENYL)-3,3A,5,6-TETRAHYDRO-2H-PYRAZOLO[3,4-D][1,3]THIAZOL-5-YL]PHENYL]METHANE

/static/temp/default.svg Search structure
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 KKNJTDPYJAPIJI-UHFFFAOYSA-N
Smiles COc1ccc(Cc2ccc(OC)c(c2)C3SC4C(N(C)N=C4N3c5ccc(Cl)cc5)c6ccc(F)cc6)cc1C7SC8C(N(C)N=C8N7c9ccc(Cl)cc9)c%10ccc(F)cc%10
InChI
InChI=1S/C49H42Cl2F2N6O2S2/c1-56-42(30-7-15-34(52)16-8-30)44-46(54-56)58(36-19-11-32(50)12-20-36)48(62-44)38-26-28(5-23-40(38)60-3)25-29-6-24-41(61-4)39(27-29)49-59(37-21-13-33(51)14-22-37)47-45(63-49)43(57(2)55-47)31-9-17-35(53)18-10-31/h5-24,26-27,42-45,48-49H,25H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H42Cl2F2N6O2S2
Molecular Weight 919.93
AlogP 11.41
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 106.74
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 63.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Trichophyton mentagrophytes IFO 40996 assessed as growth inhibition at 37 degC for 48 hr Trichophyton mentagrophytes None Antifungal activity against Trichophyton mentagrophytes IFO 40996 assessed as growth inhibition at 37 degC for 48 hr Trichophyton mentagrophytes None
Antifungal activity against Trichophyton rubrum IFO 9185 assessed as growth inhibition at 37 degC for 48 hr Trichophyton rubrum 25.0 ug ml-1 Antifungal activity against Trichophyton rubrum IFO 9185 assessed as growth inhibition at 37 degC for 48 hr Trichophyton rubrum 6.25 ug.mL-1
Antifungal activity against Aspergillus fumigatus HIC 6094 assessed as growth inhibition at 37 degC for 48 hr Aspergillus fumigatus 50.0 ug ml-1 Antifungal activity against Aspergillus fumigatus HIC 6094 assessed as growth inhibition at 37 degC for 48 hr Aspergillus fumigatus 6.25 ug.mL-1
Antifungal activity against Candida albicans ATCC 10231 assessed as growth inhibition at 37 degC for 48 hr Candida albicans 25.0 ug ml-1 Antifungal activity against Candida albicans ATCC 10231 assessed as growth inhibition at 37 degC for 48 hr Candida albicans 12.5 ug.mL-1
Antifungal activity against Trichophyton mentagrophytes IFO 40996 assessed as growth inhibition at 300 ug/disc at 37 degC for 48 hr Trichophyton mentagrophytes 16.0 mm
Antifungal activity against Trichophyton rubrum IFO 9185 assessed as growth inhibition at 300 ug/disk at 37 degC for 48 hr Trichophyton rubrum 13.0 mm
Antifungal activity against Aspergillus fumigatus HIC 6094 assessed as growth inhibition at 300 ug/disc at 37 degC for 48 hr Aspergillus fumigatus 15.0 mm
Antifungal activity against Candida albicans ATCC 10231 assessed as growth inhibition at 300 ug/disk at 37 degC for 48 hr Candida albicans 18.0 mm
Antibacterial activity against Chromobacterium violaceum MTCC 2656 assessed as growth arrest at 37 degC for 24 hr Chromobacterium violaceum 50.0 ug ml-1 Antibacterial activity against Chromobacterium violaceum MTCC 2656 assessed as growth arrest at 37 degC for 24 hr Chromobacterium violaceum 12.5 ug.mL-1
Antibacterial activity against Enterobacter aerogenes MTCC 39 assessed as growth arrest at 37 degC for 24 hr Enterobacter aerogenes 25.0 ug ml-1 Antibacterial activity against Enterobacter aerogenes MTCC 39 assessed as growth arrest at 37 degC for 24 hr Enterobacter aerogenes 12.5 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa MTCC 741 assessed as growth arrest at 37 degC for 24 hr Pseudomonas aeruginosa 25.0 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa MTCC 741 assessed as growth arrest at 37 degC for 24 hr Pseudomonas aeruginosa 12.5 ug.mL-1
Antibacterial activity against Staphylococcus aureus MTCC 96 assessed as growth arrest at 37 degC for 24 hr Staphylococcus aureus 12.5 ug ml-1 Antibacterial activity against Staphylococcus aureus MTCC 96 assessed as growth arrest at 37 degC for 24 hr Staphylococcus aureus 12.5 ug.mL-1
Antibacterial activity against Lysinibacillus sphaericus MTCC 11 assessed as growth arrest at 37 degC for 24 hr Lysinibacillus sphaericus 25.0 ug ml-1 Antibacterial activity against Lysinibacillus sphaericus MTCC 11 assessed as growth arrest at 37 degC for 24 hr Lysinibacillus sphaericus 12.5 ug.mL-1
Antibacterial activity against Bacillus subtilis MTCC 441 assessed as growth arrest at 37 degC for 24 hr Bacillus subtilis 50.0 ug ml-1 Antibacterial activity against Bacillus subtilis MTCC 441 assessed as growth arrest at 37 degC for 24 hr Bacillus subtilis 12.5 ug.mL-1
Antibacterial activity against Chromobacterium violaceum MTCC 2656 assessed as inhibition zones at 300 ug/disk at 37 degC for 24 hr Chromobacterium violaceum 19.0 mm
Antibacterial activity against Enterobacter aerogenes MTCC 39 assessed as inhibition zones at 300 ug/disk at 37 degC for 24 hr Enterobacter aerogenes 21.0 mm
Antibacterial activity against Pseudomonas aeruginosa MTCC 741 assessed as inhibition zones at 300 ug/disk at 37 degC for 24 hr Pseudomonas aeruginosa 21.0 mm
Antibacterial activity against Staphylococcus aureus MTCC 96 assessed as inhibition zones at 300 ug/disc at 37 degC for 24 hr Staphylococcus aureus 20.0 mm
Antibacterial activity against Lysinibacillus sphaericus MTCC 11 assessed as inhibition zones at 300 ug/disk at 37 degC for 24 hr Lysinibacillus sphaericus 20.0 mm
Antibacterial activity against Bacillus subtilis MTCC 441 assessed as inhibition zones at 300 ug/disk at 37 degC for 24 hr Bacillus subtilis 21.0 mm
Nematicidal activity against Caenorhabditis elegans assessed as immobility Caenorhabditis elegans 210.0 ppm
Nematicidal activity against Ditylenchus myceliophagus assessed as immobility Ditylenchus myceliophagus 190.0 ppm

Cross References

Resources Reference
ChEMBL CHEMBL2251219
PubChem 44179683
CONTENTS