PROTHIOCONAZOLE-DESTHIO

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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	HHUQPWODPBDTLI-UHFFFAOYSA-N
Smiles	OC(Cc1ccccc1Cl)(Cn2cncn2)C3(Cl)CC3
InChI	InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H15Cl2N3O
Molecular Weight	312.19
AlogP	2.72
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.94
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity	Reference
Fungicidal activity against Zymoseptoria tritici isolate TAG74-3 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition	Zymoseptoria tritici	0.221 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate OP7 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition	Zymoseptoria tritici	0.135 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate TAG1-18 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition	Zymoseptoria tritici	0.12 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate V18 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition	Zymoseptoria tritici	0.126 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate OP6 without 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition	Zymoseptoria tritici	0.0126 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate R10-13 without 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition	Zymoseptoria tritici	0.0111 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate R03-54 without 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition	Zymoseptoria tritici	0.0055 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate R03-29 without 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition	Zymoseptoria tritici	0.0091 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate IPO323 without 120 bp insertion expressing wild type CYP51 assessed as fungal growth inhibition	Zymoseptoria tritici	0.00187 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2288018
PubChem	119361
SureChEMBL	SCHEMBL2491761

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).