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 IQERYVBKMISTOL-ZXVVBBHZSA-N
Smiles CCCCCCCCCCCC(=O)Oc1ccc(\C=N\Cc2cccnc2)cc1
InChI
InChI=1S/C25H34N2O2/c1-2-3-4-5-6-7-8-9-10-13-25(28)29-24-16-14-22(15-17-24)19-27-21-23-12-11-18-26-20-23/h11-12,14-20H,2-10,13,21H2,1H3/b27-19+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34N2O2
Molecular Weight 394.55
AlogP 6.82
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 15.0
Polar Surface Area 51.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Antibacterial activity against Raoultella planticola MTCC 530 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Raoultella planticola None
Antibacterial activity against Escherichia coli MTCC 739 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Escherichia coli None
Antibacterial activity against Micrococcus luteus MTCC 2470 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Micrococcus luteus None
Antibacterial activity against Pseudomonas aeruginosa MTCC 2453 after 24 hr by microtiter broth dilution method Pseudomonas aeruginosa None
Antibacterial activity against Staphylococcus aureus MLS16 MTCC 2940 after 24 hr by microtiter broth dilution method Staphylococcus aureus 150.0 ug.mL-1
Antibacterial activity against Bacillus subtilis MTCC 121 after 24 hr by microtiter broth dilution method Bacillus subtilis None
Antibacterial activity against Staphylococcus aureus MTCC 96 after 24 hr by microtiter broth dilution method Staphylococcus aureus 150.0 ug.mL-1
Cytotoxicity against Mus musculus (mouse) Neuro2a cells by tetrazolium-reduction assay Mus musculus None
Cytotoxicity against Homo sapiens (human) HeLa cells by tetrazolium-reduction assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) HepG2 cells by tetrazolium-reduction assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) A549 cells by tetrazolium-reduction assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) MDA-MB-231 cells by tetrazolium-reduction assay Homo sapiens 18900.0 nM
Cytotoxicity against Homo sapiens (human) MCF7 cells by tetrazolium-reduction assay Homo sapiens 17600.0 nM
Antifungal activity against Candida aaseri MTCC 1962 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Candida aaseri None
Antifungal activity against Candida parapsilosis MTCC 1744 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Candida parapsilosis None
Antifungal activity against Candida glabrata MTCC 3019 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Candida glabrata None
Antifungal activity against Candida albicans MTCC 3017 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Candida albicans None
Antifungal activity against Candida albicans MTCC 3018 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Candida albicans None
Antifungal activity against Candida albicans MTCC 3958 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Candida albicans None
Antifungal activity against Candida albicans MTCC 1637 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Candida albicans None
Antifungal activity against Candida albicans MTCC 183 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Candida albicans None
Antifungal activity against Candida albicans MTCC 7315 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Candida albicans None
Antifungal activity against Candida albicans MTCC 227 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Candida albicans None
Antifungal activity against Candida albicans MTCC 854 at 1.4 to 300 ug/ml after 24 hr by microtiter broth dilution method Candida albicans None

Cross References

Resources Reference
ChEMBL CHEMBL2298073