2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-(METHYLTHIO)-3-(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL


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	AXYCAAREUWCJBG-UHFFFAOYSA-N
Smiles	CSCC(O)(Cn1cncn1)c2ccc(Oc3ccc(Cl)cc3)cc2Cl
InChI	InChI=1S/C18H17Cl2N3O2S/c1-26-10-18(24,9-23-12-21-11-22-23)16-7-6-15(8-17(16)20)25-14-4-2-13(19)3-5-14/h2-8,11-12,24H,9-10H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H17Cl2N3O2S
Molecular Weight	410.32
AlogP	4.23
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	85.47
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Fusarium oxysporum assessed as growth inhibition at 50 ug/mL	Fusarium oxysporum	78.9 %
Fungicidal activity against Botryosphaeria berengeriana assessed as growth inhibition at 50 ug/mL	Botryosphaeria berengeriana	100.0 %
Fungicidal activity against Mycosphaerella arachidis assessed as growth inhibition at 50 ug/mL	Mycosphaerella arachidis	82.4 %
Fungicidal activity against Alternaria solani assessed as growth inhibition at 50 ug/mL	Alternaria solani	83.7 %
Fungicidal activity against Fusarium graminearum assessed as growth inhibition at 50 ug/mL	Fusarium graminearum	37.2 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229561
PubChem	44126743

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).