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 SMFGDASKEZNSGX-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)c2nc(NCCON3C(=O)c4ccccc4C3=O)nc5N6C(=NC(C6=O)(c7ccccc7)c8ccccc8)Sc25
InChI
InChI=1S/C35H23ClN6O4S/c36-24-17-15-21(16-18-24)27-28-29(39-33(38-27)37-19-20-46-42-30(43)25-13-7-8-14-26(25)31(42)44)41-32(45)35(40-34(41)47-28,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18H,19-20H2,(H,37,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H23ClN6O4S
Molecular Weight 659.11
AlogP 7.33
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 142.38
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 47.0
Assay Description Organism Bioactivity Reference
Activity index, Ratio of compound IZ to amphotericin-B IZ for Aspergillus fumigatus Aspergillus fumigatus 0.6
Antifungal activity against Aspergillus fumigatus at 500 ppm Aspergillus fumigatus 6.0 mm
Activity index, Ratio of compound IZ to amphotericin-B IZ for Candida albicans Candida albicans 0.64
Antifungal activity against Candida albicans at 500 ppm Candida albicans 11.0 mm
Activity index, Ratio of compound IZ to ciprofloxacin IZ for Pseudomonas aeruginosa Pseudomonas aeruginosa 0.72
Antibacterial activity against Pseudomonas aeruginosa at 500 ppm Pseudomonas aeruginosa 13.0 mm
Activity index, ratio of compound IZ to ciprofloxacin IZ for Proteus mirabilis Proteus mirabilis 0.25
Antibacterial activity against Proteus mirabilis at 500 ppm Proteus mirabilis 4.0 mm
Activity index, Ratio of compound IZ to ciprofloxacin IZ for Bacillus subtilis Bacillus subtilis 0.29
Antibacterial activity against Bacillus subtilis at 500 ppm Bacillus subtilis 5.0 mm
Activity index, Ratio of compound IZ to ciprofloxacin IZ for Escherichia coli Escherichia coli 0.81
Antibacterial activity against Escherichia coli at 500 ppm Escherichia coli 13.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2235142
PubChem 76322481