(+)-5-(5-bromothiophen-3-yl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid   Click here for help

GtoPdb Ligand ID: 1589

Compound class: Synthetic organic
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 1
Rotatable bonds 2
Topological polar surface area 91.84
Molecular weight 301.92
XLogP 1.45
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Brc1scc(c1)C1(C)OC(=CC1=O)C(=O)O
Isomeric SMILES Brc1scc(c1)C1(C)OC(=CC1=O)C(=O)O
InChI InChI=1S/C10H7BrO4S/c1-10(5-2-8(11)16-4-5)7(12)3-6(15-10)9(13)14/h2-4H,1H3,(H,13,14)
1. Jung JK, Johnson BR, Duong T, Decaire M, Uy J, Gharbaoui T, Boatman PD, Sage CR, Chen R, Richman JG et al.. (2007)
Analogues of acifran: agonists of the high and low affinity niacin receptors, GPR109a and GPR109b.
J Med Chem, 50 (7): 1445-8. [PMID:17358052]
2. Taggart AK, Kero J, Gan X, Cai TQ, Cheng K, Ippolito M, Ren N, Kaplan R, Wu K, Wu TJ et al.. (2005)
(D)-beta-Hydroxybutyrate inhibits adipocyte lipolysis via the nicotinic acid receptor PUMA-G.
J Biol Chem, 280 (29): 26649-52. [PMID:15929991]