ETHYL 2-(3-(4-FLUOROPHENYL)-3,4-DIHYDRO-2-(1H-IMIDAZOL-1-YL)-QUINAZOLIN-4-YL)ACETATE


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	KMIYBIZAONFAOE-UHFFFAOYSA-N
Smiles	CCC(=O)CC1N(C(=Nc2ccccc12)n3ccnc3)c4ccc(F)cc4
InChI	InChI=1S/C21H19FN4O/c1-2-17(27)13-20-18-5-3-4-6-19(18)24-21(25-12-11-23-14-25)26(20)16-9-7-15(22)8-10-16/h3-12,14,20H,2,13H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H19FN4O
Molecular Weight	362.4
AlogP	3.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	50.49
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Binding affinity to Penicillium digitatum CYP51	Penicillium digitatum	29.79 ug.mL-1	Binding affinity to Penicillium digitatum CYP51	Penicillium digitatum	1.79 ug ml-1
Fungicidal activity against Penicillium digitatum assessed as inhibition of mycelium measured after 48 hr	Penicillium digitatum	29.79 ug.mL-1
Fungicidal activity against Penicillium digitatum assessed as inhibition of mycelium at 1 ug/ml measured after 48 hr	Penicillium digitatum	0.0 %
Fungicidal activity against Penicillium digitatum assessed as inhibition of mycelium at 50 ug/ml measured after 48 hr	Penicillium digitatum	61.0 %
Fungicidal activity against Penicillium digitatum assessed as inhibition of mycelium at 25 ug/ml measured after 48 hr	Penicillium digitatum	48.0 %
Fungicidal activity against Penicillium digitatum assessed as inhibition of mycelium at 10 ug/ml measured after 48 hr	Penicillium digitatum	23.0 %
Fungicidal activity against Penicillium digitatum assessed as inhibition of mycelium at 5 ug/ml measured after 48 hr	Penicillium digitatum	14.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2289213
PubChem	76309349

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).