[2-(1-BENZOFURAN-2-YL)QUINOLIN-4-YL](2-METHYL-1HIMIDAZOL-1-YL)METHANONE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	DZMCNTMPCSQNEV-UHFFFAOYSA-N
Smiles	Cc1nccn1C(=O)c2cc(nc3ccccc23)c4oc5ccccc5c4
InChI	InChI=1S/C22H15N3O2/c1-14-23-10-11-25(14)22(26)17-13-19(24-18-8-4-3-7-16(17)18)21-12-15-6-2-5-9-20(15)27-21/h2-13H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H15N3O2
Molecular Weight	353.37
AlogP	4.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	60.92
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Antibacterial activity against Enterococcus after 18 to 20 hr by serial broth dilution method	Enterococcus	500.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus after 18 to 20 hr by serial broth dilution method	Staphylococcus aureus	500.0 ug.mL-1
Antibacterial activity against Ochrobactrum after 18 to 20 hr by serial broth dilution method	Ochrobactrum	250.0 ug.mL-1
Antibacterial activity against Pantoea dispersa after 18 to 20 hr by serial broth dilution method	Pantoea dispersa	250.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus at 1 mg/ml after 24 hr by agar well diffusion assay	Staphylococcus aureus	8.0 mm
Antibacterial activity against Enterococcus at 1 mg/ml after 24 hr by agar well diffusion assay	Enterococcus	9.0 mm
Antibacterial activity against Ochrobactrum at 1 mg/ml after 24 hr by agar well diffusion assay	Ochrobactrum	12.0 mm
Antibacterial activity against Pantoea dispersa at 1 mg/ml after 24 hr by agar well diffusion assay	Pantoea dispersa	15.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2281882
PubChem	76327105

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).