LX2931   Click here for help

GtoPdb Ligand ID: 9851

Synonyms: LX3305
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: LX2931 (LX3305) is a first-in-class, orally available, functional S1P lyase inhibitor, that has been investigated for anti-inflammatory potential [1]. Note that LX2931 does not block S1PL catalytic activity in a biochemical assay even at 100 μM [6].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 6
Rotatable bonds 5
Topological polar surface area 110.35
Molecular weight 245.1
XLogP 0.33
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(=c1[nH]c(c[nH]1)C(C(C(CO)O)O)O)N=O
Isomeric SMILES C/C(=c/1\[nH]c(c[nH]1)[C@H]([C@@H]([C@@H](CO)O)O)O)/N=O
InChI InChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,10-11,13-16H,3H2,1H3/b9-4+/t6-,7-,8-/m1/s1
InChI Key CGJLPLVZAAEKTK-LIVYHJONSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2S,3R)-1-[(2E)-2-(1-nitrosoethylidene)-1,3-dihydroimidazol-4-yl]butane-1,2,3,4-tetrol
Synonyms Click here for help
LX3305
Database Links Click here for help
BindingDB Ligand 50018270
ChEMBL Ligand CHEMBL1852164
GtoPdb PubChem SID 363894145
PubChem CID 16731781
Search Google for chemical match using the InChIKey CGJLPLVZAAEKTK-LIVYHJONSA-N
Search Google for chemicals with the same backbone CGJLPLVZAAEKTK
UniChem Compound Search for chemical match using the InChIKey CGJLPLVZAAEKTK-LIVYHJONSA-N
UniChem Connectivity Search for chemical match using the InChIKey CGJLPLVZAAEKTK-LIVYHJONSA-N