(CYCLOHEXYLAMINO)METHYLENEDIPHOSPHONIC ACID


Synonyms	YM-175
Molecule Category	Free-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	GBBBPWVJGMFZGX-UHFFFAOYSA-N
Smiles	OP(=O)(O)C(NC1CCCCC1)P(=O)(O)O
InChI	InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h6-8H,1-5H2,(H2,9,10,11)(H2,12,13,14)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H17NO6P2
Molecular Weight	273.16
AlogP	0.89
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	146.71
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Inhibition of Arabidopsis thaliana P5C reductase catalytic activity assessed as inhibition of NADPH oxidation at 340 nm OD at 0.2 mM by NADPH oxidation assay	Arabidopsis thaliana	108.0 %
Inhibition of Arabidopsis thaliana P5C reductase catalytic activity assessed as residual concentration of enzyme at 535 nm OD at 0.5 mM by P5C utilization assay	Arabidopsis thaliana	93.8 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase assessed as inhibition of glutamine synthesis from glutamic acid at 1 mM after 15 min by biosynthetic assay	Oryza sativa	50.5 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase at 1 mM after 30 min by hemibiosynthetic assay	Oryza sativa	32.7 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase at 1 mM by transferase assay	Oryza sativa	46.1 %
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase assessed as inhibition of glutamine synthesis from glutamic acid after 15 min by biosynthetic assay	Oryza sativa	1110000.0 nM
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase after 30 min by hemibiosynthetic assay	Oryza sativa	461000.0 nM
Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase by transferase assay	Oryza sativa	915000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL56253
PubChem	405386
SureChEMBL	SCHEMBL8370913

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).