(R)-INDANOFAN


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	PMAAYIYCDXGUAP-FQEVSTJZSA-N
Smiles	CCC1(C[C@]2(CO2)c3cccc(Cl)c3)C(=O)c4ccccc4C1=O
InChI	InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3/t20-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H17ClO3
Molecular Weight	340.8
AlogP	4.25
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	46.67
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Echinochloa crus-galli (barnyard grass) by pot assay	Echinochloa crus-galli	None
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C20:0 as substrate and [14C]-malonate at 1 x 10'-4 M after 10 to 20 min by liquid scintillation counting	Allium ampeloprasum	38.0 10'-4M
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C20:0 as substrate and [14C]-malonate at 1 x 10'-5 M after 10 to 20 min by liquid scintillation counting	Allium ampeloprasum	27.0 10'-5M
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C20:0 as substrate and [14C]-malonate at 1 x 10'-6 M after 10 to 20 min by liquid scintillation counting	Allium ampeloprasum	18.0 uM
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C18:0 as substrate and [14C]-malonate at 1 x 10'-4 M after 10 to 20 min by liquid scintillation counting	Allium ampeloprasum	25.0 10'-4M
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C18:0 as substrate and [14C]-malonate at 1 x 10'-5 M after 10 to 20 min by liquid scintillation counting	Allium ampeloprasum	23.0 10'-5M
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C18:0 as substrate and [14C]-malonate at 1 x 10'-6 M after 10 to 20 min by liquid scintillation counting	Allium ampeloprasum	14.0 uM
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C20:0 as substrate and [14C]-malonate after 10 to 20 min by liquid scintillation counting	Allium ampeloprasum	1000000.0 nM
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C20:0 as substrate and [14C]-malonate at 1 x 10'-7 M after 10 to 20 min by liquid scintillation counting	Allium ampeloprasum	9.0 10'-7M
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C18:0 as substrate and [14C]-malonate after 10 to 20 min by liquid scintillation counting	Allium ampeloprasum	1000000.0 nM
Inhibition of very long chain fatty acid elongase in Allium ampeloprasum microsome using C18:0 as substrate and [14C]-malonate at 1 x 10'-7 M after 10 to 20 min by liquid scintillation counting	Allium ampeloprasum	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2287702
PubChem	11151993

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).