N-{5-[2-(N,N-DIMETHYLSULFAMOYL)-4,5-DIMETHOXY-BENZYL]-1,3,4-THIADIAZOL-2-YL}-N-(P-CHLOROPHENYL)AMINE

/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 WVAVWECPYOIWOD-UHFFFAOYSA-N
Smiles COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(cc1OC)S(=O)(=O)N(C)C
InChI
InChI=1S/C19H21ClN4O4S2/c1-24(2)30(25,26)17-11-16(28-4)15(27-3)9-12(17)10-18-22-23-19(29-18)21-14-7-5-13(20)6-8-14/h5-9,11H,10H2,1-4H3,(H,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21ClN4O4S2
Molecular Weight 468.98
AlogP 3.56
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 130.26
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Passalora fulva TK5318 at 28 degC measured after 72 hr by microdilution method Passalora fulva 8.52 10'-2 umol/ml Antifungal activity against Passalora fulva TK5318 at 28 degC measured after 72 hr by microdilution method Passalora fulva 2.13 10'-2 umol/ml
Antifungal activity against Aspergillus versicolor ATCC 11730 at 28 degC measured after 72 hr by microdilution method Aspergillus versicolor 4.26 10'-2 umol/ml Antifungal activity against Aspergillus versicolor ATCC 11730 at 28 degC measured after 72 hr by microdilution method Aspergillus versicolor 1.07 10'-2 umol/ml
Antifungal activity against Aspergillus flavus ATCC 9643 at 28 degC measured after 72 hr by microdilution method Aspergillus flavus 4.26 10'-2 umol/ml Antifungal activity against Aspergillus flavus ATCC 9643 at 28 degC measured after 72 hr by microdilution method Aspergillus flavus 1.07 10'-2 umol/ml
Antifungal activity against Aspergillus niger ATCC 6275 at 28 degC measured after 72 hr by microdilution method Aspergillus niger 4.26 10'-2 umol/ml Antifungal activity against Aspergillus niger ATCC 6275 at 28 degC measured after 72 hr by microdilution method Aspergillus niger 1.07 10'-2 umol/ml
Antifungal activity against Hypocrea rufa IAM 5061 at 28 degC measured after 72 hr by microdilution method Hypocrea rufa 2.13 10'-2 umol/ml Antifungal activity against Hypocrea rufa IAM 5061 at 28 degC measured after 72 hr by microdilution method Hypocrea rufa 1.07 10'-2 umol/ml
Antifungal activity against plant isolate Aspergillus fumigatus at 28 degC measured after 72 hr by microdilution method Aspergillus fumigatus 4.26 10'-2 umol/ml Antifungal activity against plant isolate Aspergillus fumigatus at 28 degC measured after 72 hr by microdilution method Aspergillus fumigatus 1.07 10'-2 umol/ml
Antifungal activity against Penicillium ochrochloron ATCC 9112 at 28 degC measured after 72 hr by microdilution method Penicillium ochrochloron 4.26 10'-2 umol/ml Antifungal activity against Penicillium ochrochloron ATCC 9112 at 28 degC measured after 72 hr by microdilution method Penicillium ochrochloron 2.13 10'-2 umol/ml
Antifungal activity against Talaromyces funiculosus ATCC 36839 at 28 degC measured after 72 hr by microdilution method Talaromyces funiculosus 2.13 10'-2 umol/ml Antifungal activity against Talaromyces funiculosus ATCC 36839 at 28 degC measured after 72 hr by microdilution method Talaromyces funiculosus 1.07 10'-2 umol/ml
Antibacterial activity against Listeria monocytogenes NCTC 7973 at 48 degC measured after 72 hr by microdilution method Listeria monocytogenes 8.52 10'-2 umol/ml
Antibacterial activity against Proteus mirabilis at 48 degC measured after 72 hr by microdilution method Proteus mirabilis 4.26 10'-2 umol/ml
Antibacterial activity against Salmonella enterica subsp. enterica serovar TyphimuriumATCC 13311 at 48 degC measured after 72 hr by microdilution method Salmonella enterica subsp. enterica serovar Typhimurium 4.26 10'-2 umol/ml
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 at 48 degC measured after 72 hr by microdilution method Pseudomonas aeruginosa 8.52 10'-2 umol/ml
Antibacterial activity against Escherichia coli ATCC 35210 at 48 degC measured after 72 hr by microdilution method Escherichia coli 8.52 10'-2 umol/ml
Antibacterial activity against Staphylococcus aureus ATCC 6538 at 48 degC measured after 72 hr by microdilution method Staphylococcus aureus 4.26 10'-2 umol/ml
Antibacterial activity against Micrococcus flavus ATCC 10240 at 48 degC measured after 72 hr by microdilution method Micrococcus flavus 4.26 10'-2 umol/ml
Antibacterial activity against clinical isolate Bacillus cereus at 48 degC measured after 72 hr by microdilution method Bacillus cereus 2.13 10'-2 umol/ml
Antibacterial activity against Listeria monocytogenes NCTC 7973 at 48 degC measured after 24 hr by microdilution method Listeria monocytogenes 8.52 10'-2 umol/ml
Antibacterial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 13311 at 48 degC measured after 24 hr by microdilution method Salmonella enterica subsp. enterica serovar Typhimurium 2.13 10'-2 umol/ml
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 at 48 degC measured after 24 hr by microdilution method Pseudomonas aeruginosa 4.26 10'-2 umol/ml
Antibacterial activity against Proteus mirabilis at 48 degC measured after 24 hr by microdilution method Proteus mirabilis 2.13 10'-2 umol/ml
Antibacterial activity against Escherichia coli ATCC 35210 at 48 degC measured after 24 hr by microdilution method Escherichia coli 4.26 10'-2 umol/ml
Antibacterial activity against Staphylococcus aureus ATCC 6538 at 48 degC measured after 24 hr by microdilution method Staphylococcus aureus 2.13 10'-2 umol/ml
Antibacterial activity against clinical isolate Bacillus cereus at 48 degC measured after 24 hr by microdilution method Bacillus cereus 1.07 10'-2 umol/ml
Antibacterial activity against Micrococcus flavus ATCC 10240 at 48 degC measured after 24 hr by microdilution method Micrococcus flavus 2.13 10'-2 umol/ml

Cross References

Resources Reference
ChEMBL CHEMBL2270955
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