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 FTQRQQVUYKMZSH-SRZZPIQSSA-N
Smiles COc1ccc2cc(ccc2c1)C(C)C3=N\C(=C\c4ccc(Cl)cc4)\C(=O)O3
InChI
InChI=1S/C23H18ClNO3/c1-14(16-5-6-18-13-20(27-2)10-7-17(18)12-16)22-25-21(23(26)28-22)11-15-3-8-19(24)9-4-15/h3-14H,1-2H3/b21-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H18ClNO3
Molecular Weight 391.85
AlogP 5.37
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 47.89
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Candida albicans RCMB 05035 at 1 mg/ml after 72 hrs by agar well diffusion method Candida albicans None
Antifungal activity against Aspergillus ochraceus RCMB 02593 at 1 mg/ml after 72 hrs by agar well diffusion method Aspergillus ochraceus 14.5 mm
Antibacterial activity against Escherichia coli RCMB 000103 at 1 mg/ml after 24 hrs by agar well diffusion method Escherichia coli None
Antibacterial activity against Pseudomonas aeruginosa RCMB 010043 at 1 mg/ml after 24 hrs by agar well diffusion method Pseudomonas aeruginosa None
Antibacterial activity against Bacillus subtilis RCMB 010063 at 1 mg/ml after 24 hrs by agar well diffusion method Bacillus subtilis 15.0 mm
Antibacterial activity against Staphylococcus aureus RCMB 010027 at 1 mg/ml after 24 hrs by agar well diffusion method Staphylococcus aureus 13.9 mm

Cross References

Resources Reference
ChEMBL CHEMBL2281770
PubChem 76330756