(1R,2R,5S)-1-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(4-CHLOROBENZYL)-5-ETHYLCYCLOPENTANOL


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	UFFCRPUNHBSGJK-ZMSDIMECSA-N
Smiles	CC[C@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3
InChI	InChI=1S/C17H22ClN3O/c1-2-14-5-6-15(9-13-3-7-16(18)8-4-13)17(14,22)10-21-12-19-11-20-21/h3-4,7-8,11-12,14-15,22H,2,5-6,9-10H2,1H3/t14-,15+,17+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H22ClN3O
Molecular Weight	319.83
AlogP	3.76
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	22.0

Assay Description	Organism	Bioactivity
Inhibition of Cucumis sativus (cucumber) growth assessed as stem length of first leaf of seedlings measured as growth rate at 125 ug/ml for 24 hr relative to control	Cucumis sativus	123.0 %
Inhibition of Triticum aestivum (wheat) Nourin 64 growth assessed as first leaf sheath length of seedlings measured as growth rate at 125 ug/ml for 24 hr relative to control	Triticum aestivum	100.0 %
Antifungal activity against Rhizoctonia solani on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Rhizoctonia solani	50.0 ug.mL-1
Antifungal activity against Sclerotinia sclerotiorum on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Sclerotinia sclerotiorum	0.2 ug.mL-1
Antifungal activity against Magnaporthe oryzae on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Magnaporthe oryzae	1.6 ug.mL-1
Antifungal activity against Glomerella cingulata on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Glomerella cingulata	0.2 ug.mL-1
Antifungal activity against Monilinia fructicola on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Monilinia fructicola	0.2 ug.mL-1
Antifungal activity against Fusarium fujikuroi on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Fusarium fujikuroi	0.2 ug.mL-1
Antifungal activity against Fusarium oxysporum f. sp. cucumerinum on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Fusarium oxysporum f. sp. cucumerinum	1.6 ug.mL-1
Antifungal activity against Alternaria mali on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Alternaria mali	1.6 ug.mL-1
Antifungal activity against Botryotinia fuckeliana on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Botryotinia fuckeliana	0.2 ug.mL-1
Antifungal activity against Cercospora beticola on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Cercospora beticola	1.6 ug.mL-1
Antifungal activity against Bipolaris oryzae on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Bipolaris oryzae	6.3 ug.mL-1
Antifungal activity against Colletotrichum lagenaria on potato sucrose agar medium at 28 or 20 degC for 2 or 3 days	Colletotrichum lagenaria	3.1 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2287438

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).