RAC-4,4,4-TRIFLUORO-3-(4-METHYL-3-INDOLYL)BUTYRICACID


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	RNIPVVHUTGWREN-UHFFFAOYSA-N
Smiles	Cc1cccc2[nH]cc(C(CC(=O)O)C(F)(F)F)c12
InChI	InChI=1S/C13H12F3NO2/c1-7-3-2-4-10-12(7)8(6-17-10)9(5-11(18)19)13(14,15)16/h2-4,6,9,17H,5H2,1H3,(H,18,19)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H12F3NO2
Molecular Weight	271.24
AlogP	3.34
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	53.09
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Growth promoting activity in Oryza sativa (rice) assessed as increase in shoot length at 1 x 10'-6 M relative to control	Oryza sativa	103.6 %
Growth promoting activity in Oryza sativa (rice) assessed as increase in root length at 1 x 10'-6 M relative to control	Oryza sativa	172.5 %
Growth promoting activity in Oryza sativa (rice) assessed as increase in shoot length at 1 x 10'-5 M relative to control	Oryza sativa	102.7 %
Growth promoting activity in Oryza sativa (rice) assessed as increase in root length at 1 x 10'-5 M relative to control	Oryza sativa	357.5 %
Growth promoting activity in Oryza sativa (rice) assessed as increase in shoot length at 1 x 10'-4 M relative to control	Oryza sativa	86.4 %
Growth promoting activity in Oryza sativa (rice) assessed as increase in shoot length at 1 x 10'-3 M relative to control	Oryza sativa	33.7 %
Growth promoting activity in Oryza sativa (rice) assessed as increase in root length at 1 x 10'-4 M relative to control	Oryza sativa	274.6 %
Growth promoting activity in Oryza sativa (rice) assessed as increase in root length at 1 x 10'-3 M relative to control	Oryza sativa	None
Growth promoting activity in Lactuca sativa (lettuce) assessed as increase in root length at 1 x 10'-5 M relative to control	Lactuca sativa	None
Growth promoting activity in Lactuca sativa (lettuce) assessed as increase in root length at 1 x 10'-4 M relative to control	Lactuca sativa	None
Growth promoting activity in Brassica rapa (Chinese cabbage) assessed as increase in root length at 1 x 10'-3 M relative to control	Brassica rapa	None
Growth promoting activity in Brassica rapa (Chinese cabbage) assessed as increase in root length at 1 x 10'-4 M relative to control	Brassica rapa	2.5
Growth promoting activity in Brassica rapa (Chinese cabbage) assessed as increase in root length	Brassica rapa	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2287131
PubChem	76331027

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).