4-(HEXYLOXY)BENZIMIDAMIDE 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	ZBOKEVFJYLXVJQ-UHFFFAOYSA-N
Smiles	Cl.CCCCCCOc1ccc(cc1)C(=N)N
InChI	InChI=1S/C13H20N2O.ClH/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;/h6-9H,2-5,10H2,1H3,(H3,14,15);1H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H21ClN2O
Molecular Weight	256.77
AlogP	3.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	59.1
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition at 100 ug/ml by barnyardgrass cup test	Echinochloa crus-galli	52.1 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition at 10 ug/ml by barnyardgrass cup test	Echinochloa crus-galli	5.3 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition at 100 ug/ml by rape toot test	Brassica napus	94.0 %
Inhibition of Oryza sativa KARI (rice)	Oryza sativa	190000.0 nM
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition at 10 ug/ml by rape toot test	Brassica napus	20.4 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2286478
PubChem	12238501
SureChEMBL	SCHEMBL7330360

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).