compound 5 [Noble et al., 1992]

Ligand id: 8844

Name: compound 5 [Noble et al., 1992]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 9
Rotatable bonds 6
Topological polar surface area 320.44
Molecular weight 451.92
XLogP -3.39
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[3,4-bis(dihydroxyphosphinothioyloxy)-2,5,6-trihydroxycyclohexyl] dihydrogen phosphate
Synonyms
myo-inositol 1-phosphate 4,5-bisphosphorothioate
Comments
Compound 5 is a non-hydrolysable phosphorothioates analogue of inositol phosphate 3 (IP3) [1]. As such this compound would be expected to behave as a substrate for IP3 metabolising inositol polyphosphate-5-phosphatase enzymes, with a negative effect on enzyme activity, and effect sustained release of intracellular calcium.
Note that we show the sugar moiety without stereochemistry.
Database Links
ChEMBL Ligand CHEMBL1161242
GtoPdb PubChem SID 252827501
PubChem CID 15931446
Search Google for chemical match using the InChIKey OEKHZIJBKVQWQC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OEKHZIJBKVQWQC
Search UniChem for chemical match using the InChIKey OEKHZIJBKVQWQC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OEKHZIJBKVQWQC