RAC-1-(3-(4-(4-(BENZYLOXY)BENZYLOXY)BENZYLOXY)-2-(2,4-DICHLOROPHENYL)PROPYL)-1H-1,2,4-TRIAZOLE


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	VHMSMCQOJVBQSF-UHFFFAOYSA-N
Smiles	Clc1ccc(C(COCc2ccc(OCc3ccc(OCc4ccccc4)cc3)cc2)Cn5cncn5)c(Cl)c1
InChI	InChI=1S/C32H29Cl2N3O3/c33-28-10-15-31(32(34)16-28)27(17-37-23-35-22-36-37)21-38-18-25-6-11-29(12-7-25)40-20-26-8-13-30(14-9-26)39-19-24-4-2-1-3-5-24/h1-16,22-23,27H,17-21H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C32H29Cl2N3O3
Molecular Weight	574.5
AlogP	7.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	13.0
Polar Surface Area	58.4
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	40.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Uromyces appendiculatus inoculated in Phaseolus vulgaris placed in growth room after 24 hr incubation assessed as direct protection after 6 to 10 days	Uromyces appendiculatus	100.0 ug.mL-1
Antifungal activity against Ustilago maydis assessed as inhibition of radial growth on potato dextrose	Ustilago maydis	0.2 ug.mL-1
Antifungal activity against Pyrenophora teres assessed as inhibition of radial growth on potato dextrose	Pyrenophora teres	0.2 ug.mL-1
Antifungal activity against Cochliobolus heterostrophus assessed as inhibition of radial growth on potato dextrose	Cochliobolus heterostrophus	None
Antifungal activity against Oculimacula yallundae assessed as inhibition of radial growth on potato dextrose	Oculimacula yallundae	0.16 ug.mL-1
Antifungal activity against Fusarium graminearum assessed as inhibition of radial growth on potato dextrose	Fusarium graminearum	200.0 ug.mL-1
Antifungal activity against Cercospora beticola assessed as inhibition of radial growth on potato dextrose	Cercospora beticola	0.18 ug.mL-1
Antifungal activity against Botryotinia fuckelianaassessed as inhibition of radial growth on potato dextrose	Botryotinia fuckeliana	100.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2269561
PubChem	10721845

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).