[2-(2,2-DIMETHYL-2H-CHROMEN-6-YL)ETHYL]ISOPROPYLAMINE HYDROCHLORIDE


Molecule Category	Salt-form
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	CQUFTYFONNVQAH-UHFFFAOYSA-N
Smiles	Cl.CC(C)NCCc1ccc2OC(C)(C)C=Cc2c1
InChI	InChI=1S/C16H23NO.ClH/c1-12(2)17-10-8-13-5-6-15-14(11-13)7-9-16(3,4)18-15;/h5-7,9,11-12,17H,8,10H2,1-4H3;1H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H24ClNO
Molecular Weight	281.82
AlogP	3.2
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	21.26
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
Antifungal activity against Colletotrichum fragariae by TLC bioautography	Colletotrichum fragariae	None
Phytotoxic activity against Cucumis sativus (cucumber) cotyledon disks assessed as electrolyte leakage	Cucumis sativus	None
Phytotoxic activity against Agrostis stolonifera var. Penncross at 0.1 to 1000 uM	Agrostis stolonifera	None
Phytotoxic activity against Lettuce cv. Iceberg (lettuce) at 0.1 to 1000 uM	Lactuca sativa	None
Termiticidal activity against Coptotermes formosanus (third-instar worker and soldier) assessed as mortality at 1% wt/wt at 26.6 degC, 100% RH measured after 21 days (Rvb= 1.3 +/- 2.5%)	Coptotermes formosanus	15.0 %
Termiticidal activity against Coptotermes formosanus (third-instar worker and soldier) assessed as mortality at 1% wt/wt at 26.6 degC, 100% RH measured after 18 days (Rvb= 1.3 +/- 2.5%)	Coptotermes formosanus	8.8 %
Termiticidal activity against Coptotermes formosanus (third-instar worker and soldier) assessed as mortality at 1% wt/wt at 26.6 degC, 100% RH measured after 15 days (Rvb= 1.3 +/- 2.5 to 5 +/- 4.1%)	Coptotermes formosanus	7.5 %
Termiticidal activity against Coptotermes formosanus (third-instar worker and soldier) assessed as mortality at 1% wt/wt at 26.6 degC, 100% RH measured after 11 days (Rvb= 1.3 +/- 2.5%)	Coptotermes formosanus	5.0 %
Termiticidal activity against Coptotermes formosanus (third-instar worker and soldier) assessed as mortality at 1% wt/wt at 26.6 degC, 100% RH measured after 8 days (Rvb= 1.3 +/- 2.5%)	Coptotermes formosanus	3.8 %
Termiticidal activity against Coptotermes formosanus (third-instar worker and soldier) assessed as mortality at 1% wt/wt at 26.6 degC, 100% RH measured after 4 days (Rvb= 0%)	Coptotermes formosanus	3.8 %
Termiticidal activity against Coptotermes formosanus (third-instar worker and soldier) assessed as mortality at 1% wt/wt at 26.6 degC, 100% RH measured after 1 day (Rvb= 0%)	Coptotermes formosanus	3.75 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229475
PubChem	46918543

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).