2-(2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL)-1-(DIMETHYLAMINO)-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	XCAVMLCJSDRDDZ-UHFFFAOYSA-N
Smiles	CN(C)CC(O)(Cn1cncn1)c2ccc(Oc3ccc(Cl)cc3)cc2Cl
InChI	InChI=1S/C19H20Cl2N4O2/c1-24(2)10-19(26,11-25-13-22-12-23-25)17-8-7-16(9-18(17)21)27-15-5-3-14(20)4-6-15/h3-9,12-13,26H,10-11H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H20Cl2N4O2
Molecular Weight	407.29
AlogP	3.75
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	63.41
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Fusarium oxysporum assessed as growth inhibition at 1 ug/mL	Fusarium oxysporum	0.0 %
Fungicidal activity against Fusarium oxysporum assessed as growth inhibition at 50 ug/mL	Fusarium oxysporum	100.0 %
Fungicidal activity against Botryosphaeria berengeriana assessed as growth inhibition at 1 ug/mL	Botryosphaeria berengeriana	27.7 %
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 1 ug/mL	Mycosphaerella arachidis	0.0 %
Fungicidal activity against Mycosphaerella arachidis assessed as growth inhibition at 50 ug/mL	Mycosphaerella arachidis	97.2 %
Fungicidal activity against Alternaria solani assessed as growth inhibition at 1 ug/mL	Alternaria solani	18.6 %
Fungicidal activity against Alternaria solani assessed as growth inhibition at 50 ug/mL	Alternaria solani	99.1 %
Fungicidal activity against Fusarium graminearum assessed as growth inhibition at 1 ug/mL	Fusarium graminearum	4.2 %
Fungicidal activity against Fusarium graminearum assessed as growth inhibition at 50 ug/mL	Fusarium graminearum	96.9 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229583
PubChem	44126644

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).