1-METHYL-2-(PHENOXYMETHYL)-1H-BENZO[D]IMIDAZOLE


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	DOTIMNZXXZGBPP-UHFFFAOYSA-N
Smiles	Cn1c(COc2ccccc2)nc3ccccc13
InChI	InChI=1S/C15H14N2O/c1-17-14-10-6-5-9-13(14)16-15(17)11-18-12-7-3-2-4-8-12/h2-10H,11H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H14N2O
Molecular Weight	238.28
AlogP	3.31
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	27.05
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
Antifungal activity against Fusarium solani assessed as inhibition of mycelium growth after 1 week	Fusarium solani	18.6 ug.mL-1
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth after 1 week	Alternaria solani	27.58 ug.mL-1
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth after 1 week	Botryotinia fuckeliana	150.0 ug.mL-1
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of mycelium growth after 1 week	Colletotrichum gloeosporioides	20.76 ug.mL-1
Antifungal activity against Cytospora sp. assessed as inhibition of mycelium growth after 1 week	Cytospora	50.04 ug.mL-1
Antifungal activity against Fusarium solani assessed as inhibition of mycelium growth at 100 ug/ml after 1 week	Fusarium solani	84.54 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth at 100 ug/ml after 1 week	Botryotinia fuckeliana	29.82 %
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth at 100 ug/ml after 1 week	Alternaria solani	75.37 %
Antifungal activity against Cytospora sp. assessed as inhibition of mycelium growth at 100 ug/ml after 1 week	Cytospora	84.2 %
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of mycelium growth at 100 ug/ml after 1 week	Colletotrichum gloeosporioides	87.3 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1487816
PubChem	678003
SureChEMBL	SCHEMBL2247920

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).