REL-(1S,2R)-2-AMINO-1-HYDROXY-3-PHENYLPROPYLPHOSPHONIC 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	IPVUODADXZPVCG-BDAKNGLRSA-N
Smiles	N[C@H](Cc1ccccc1)[C@@H](O)P(=O)(O)O
InChI	InChI=1S/C9H14NO4P/c10-8(9(11)15(12,13)14)6-7-4-2-1-3-5-7/h1-5,8-9,11H,6,10H2,(H2,12,13,14)/t8-,9+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H14NO4P
Molecular Weight	231.19
AlogP	0.18
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	113.59
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Inhibition of growth of Lepidium sativum root at 0.15 mM relative to control	Lepidium sativum	66.0 %
Inhibition of growth of Lepidium sativum root at 0.05 mM relative to control	Lepidium sativum	36.0 %
Inhibition of microsomal aminopeptidase	None	None
Inhibition of cytosolic aminopeptidase	None	None
Inhibition of growth of Cucumis sativus (cucumber) hypocotyl at 1.5 mM relative to control	Cucumis sativus	49.0 %
Inhibition of growth of Cucumis sativus (cucumber) hypocotyl at 0.5 mM relative to control	Cucumis sativus	37.0 %
Inhibition of growth of Cucumis sativus (cucumber) hypocotyl at 0.15 mM relative to control	Cucumis sativus	33.0 %
Inhibition of growth of Cucumis sativus (cucumber) hypocotyl at 0.05 mM relative to control	Cucumis sativus	23.0 %
Inhibition of growth of Cucumis sativus (cucumber) root at 1.5 mM relative to control	Cucumis sativus	80.0 %
Inhibition of growth of Cucumis sativus (cucumber) root at 0.5 mM relative to control	Cucumis sativus	73.0 %
Inhibition of growth of Cucumis sativus (cucumber) root at 0.15 mM relative to control	Cucumis sativus	68.0 %
Inhibition of growth of Cucumis sativus (cucumber) root at 0.05 mM relative to control	Cucumis sativus	51.0 %
Inhibition of growth of Lepidium sativum hypocotyl at 1.5 mM relative to control	Lepidium sativum	54.0 %
Inhibition of growth of Lepidium sativum hypocotyl at 0.15 mM relative to control	Lepidium sativum	9.0 %
Inhibition of growth of Lepidium sativum hypocotyl at 0.05 mM relative to control	Lepidium sativum	16.0 %
Inhibition of growth of Lepidium sativum root at 1.5 mM relative to control	Lepidium sativum	88.0 %
Inhibition of growth of Lepidium sativum root at 0.5 mM relative to control	Lepidium sativum	74.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2287554

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).