REL-TRANS-2-(4-CHLOROBENZYL)-TRANS-5-ISOPROPYL-L-(LH-L,2,4-TRIAZOL-L-YLMETHYL)CYCLOPENTANOL


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	QTYCMDBMOLSEAM-JQHSSLGASA-N
Smiles	CC(C)[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3
InChI	InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17+,18-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H24ClN3O
Molecular Weight	333.86
AlogP	4.01
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	23.0

Assay Description	Organism	Bioactivity
Growth inhibition of Oryza sativa (rice) assessed as growth rate by measuring first sheath length at 250 ug/ml treated as seed treatment 24 hr before emergence measured after 10 days relative to control	Oryza sativa	82.5 %
Antifungal activity against Bipolaris oryzae infected in fifth-leaf stage of rice plant assessed as control of brown spot disease at 9 ug/ml treated as foliar application after 6 days	Bipolaris oryzae	53.0 %
Antifungal activity against Bipolaris oryzae infected in fifth-leaf stage of rice plant assessed as control of brown spot disease at 38 ug/ml treated as foliar application after 6 days	Bipolaris oryzae	74.0 %
Antifungal activity against Bipolaris oryzae infected in fifth-leaf stage of rice plant assessed as control of brown spot disease at 150 ug/ml treated as foliar application after 6 days	Bipolaris oryzae	100.0 %
Antifungal activity against Fusarium fujikuroi infected in rice plant assessed as control of bakanae disease at 18 ug/ml treated as seed treatment after 2 weeks	Fusarium fujikuroi	9.7 %
Antifungal activity against Fusarium fujikuroi infected in rice plant assessed as control of bakanae disease at 75 ug/ml treated as seed treatment after 2 weeks	Fusarium fujikuroi	76.8 %
Antifungal activity against Fusarium fujikuroi infected in rice plant assessed as control of bakanae disease at 300 ug/ml treated as seed treatment after 2 weeks	Fusarium fujikuroi	97.5 %
Antifungal activity against Magnaporthe oryzae after 3 days	Magnaporthe oryzae	0.04 ug.mL-1
Antifungal activity against Bipolaris oryzae after 3 days	Bipolaris oryzae	0.5 ug.mL-1
Antifungal activity against Fusarium fujikuroi after 3 days	Fusarium fujikuroi	0.09 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2286109
PubChem	54246961
SureChEMBL	SCHEMBL9135304

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).