2-(4-METHYL-1H-INDOL-3-YL)ACETIC ACID


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	HCJHZUYDCZGMHA-UHFFFAOYSA-N
Smiles	Cc1cccc2[nH]cc(CC(=O)O)c12
InChI	InChI=1S/C11H11NO2/c1-7-3-2-4-9-11(7)8(6-12-9)5-10(13)14/h2-4,6,12H,5H2,1H3,(H,13,14)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H11NO2
Molecular Weight	189.21
AlogP	2.27
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	53.09
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity
Root formation-promoting activity in Vigna mungo (black gram) cuttings at 1 x 10'-4 M relative to IBA (Rvb = 35 +/- 8%)	Vigna mungo	70.0 %
Induction of callus formation on Vigna mungo (black gram) seedlings at 3 x 10'-5 M after 3 days	Vigna mungo	None
Enhancement of lateral root formation in intact Vigna mungo (black gram) seedlings at 3 x 10'-6 M	Vigna mungo	None
Enhancement of hypocotyl swelling in intact Vigna mungo (black gram) seedlings at 3 x 10'-6 M	Vigna mungo	None
Growth inhibition of Brassica rapa subsp. pekinensis (Chinese cabbage) hypocotyl at 1 x 10'-7 to 1 x 10'-4 M	Brassica rapa subsp. pekinensis	40.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL232499
PubChem	22490432
SureChEMBL	SCHEMBL6287959

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).