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].
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2D Structure
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Physico-chemical Properties
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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
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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 136034475
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UniChem Compound Search for chemical match using the InChIKey CGJLPLVZAAEKTK-LIVYHJONSA-N
UniChem Connectivity Search for chemical match using the InChIKey CGJLPLVZAAEKTK-LIVYHJONSA-N