1-PHENYL-3-TOLUYL-4-[ORTHO-1'-(N-ETHYL-2'-METHYLPROPYLAMINE)]PHENYLPYRAZOLE

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Search structure


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	LHGFTPCSJJDEKV-UHFFFAOYSA-N
Smiles	CCNC(C(C)C)c1ccccc1c2cn(nc2c3ccc(C)cc3)c4ccccc4
InChI	InChI=1S/C28H31N3/c1-5-29-27(20(2)3)25-14-10-9-13-24(25)26-19-31(23-11-7-6-8-12-23)30-28(26)22-17-15-21(4)16-18-22/h6-20,27,29H,5H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H31N3
Molecular Weight	409.57
AlogP	7.12
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	29.85
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of conidial germination of Fusarium oxysporum at 10 ug/ml after 48 hr by microscopy	Fusarium oxysporum	20.0 %
Inhibition of conidial germination of Botryotinia fuckeliana at 10 ug/ml after 48 hr by microscopy	Botryotinia fuckeliana	85.0 %
Inhibition of conidial germination of Fusarium oxysporum at 100 ug/ml after 8 days by microscopy	Fusarium oxysporum	None
Inhibition of conidial germination of Botryotinia fuckeliana at 50 ug/ml after 8 days by microscopy	Botryotinia fuckeliana	None
Inhibition of mycelial growth of Fusarium oxysporum after 7 weeks	Fusarium oxysporum	17.76 ug.mL-1
Inhibition of mycelial growth of Botryotinia fuckeliana after 7 weeks	Botryotinia fuckeliana	6.8 ug.mL-1
Inhibition of conidial germination of Fusarium oxysporum after 8 days by microscopy	Fusarium oxysporum	40.78 ug.mL-1
Inhibition of conidial germination of Botryotinia fuckeliana after 8 days by microscopy	Botryotinia fuckeliana	7.3 ug.mL-1
Antifungal activity against Fusarium oxysporum after 72 hr by 96-well microbioassay	Fusarium oxysporum	36.0 ug.mL-1
Antifungal activity against Botryotinia fuckeliana after 72 hr by 96-well microbioassay	Botryotinia fuckeliana	25.0 ug.mL-1
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 1 mg/ml after 72 hr by paper disk diffusion method	Fusarium oxysporum	23.6 mm
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 1 mg/ml after 72 hr by paper disk diffusion method	Botryotinia fuckeliana	26.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2289418
PubChem	11502426

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).