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 AHAZFWOFYHSMMF-UHFFFAOYSA-N
Smiles OC1=C(Br)C(OC1=O)c2cn(nc2c3ccccc3)c4ccccc4
InChI
InChI=1S/C19H13BrN2O3/c20-15-17(23)19(24)25-18(15)14-11-22(13-9-5-2-6-10-13)21-16(14)12-7-3-1-4-8-12/h1-11,18,23H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H13BrN2O3
Molecular Weight 397.22
AlogP 4.09
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 64.34
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Inhibition of GSK3alpha/beta (unknown origin) Homo sapiens 10000.0 nM
Inhibition of CDK5/p25 (unknown origin) Homo sapiens 10000.0 nM
Inhibition of Marthasterias glacialis CDK1/cyclin B using histone H1 as substrate and [gamma32P]ATP after 10 min by scintillation counting Marthasterias glacialis 10000.0 nM
Antibacterial activity against Pseudomonas aeruginosa ATCC 9027 incubated for 48 hr followed by subculturing measured after 18 hr Pseudomonas aeruginosa 125.0 ug ml-1
Antibacterial activity against Escherichia coli NCTC 10418 incubated for 48 hr followed by subculturing measured after 18 hr Escherichia coli 250.0 ug ml-1
Antibacterial activity against Pseudomonas aeruginosa ATCC 9027 after 48 hr by two-fold serial dilution method Pseudomonas aeruginosa 62.5 ug.mL-1
Antibacterial activity against Escherichia coli NCTC 10418 after 48 hr by two-fold serial dilution method Escherichia coli 62.5 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa ATCC 9027 at 1 mg/ml after 24 hr by agar cup diffusion method Pseudomonas aeruginosa 19.0 mm
Antibacterial activity against Escherichia coli NCTC 10418 at 1 mg/ml after 24 hr by agar cup diffusion method Escherichia coli 19.0 mm
Antifungal activity against Candida albicans ATCC 10231 at 1 mg/ml after 24 hr by agar cup diffusion method Candida albicans 16.5 mm

Cross References

Resources Reference
ChEMBL CHEMBL2262782
PubChem 76326657