SB-649868   Click here for help

GtoPdb Ligand ID: 4461

Synonyms: SB-649,868 | SB649868
Compound class: Synthetic organic
Comment: SB-649868 is a dual orexin receptor antagonist (DORA) that was under development by GSK.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 103.68
Molecular weight 477.15
XLogP 4.21
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(cc1)c1sc(nc1C(=O)N1CCCCC1CNC(=O)c1cccc2c1cco2)C
Isomeric SMILES Fc1ccc(cc1)c1sc(nc1C(=O)N1CCCC[C@H]1CNC(=O)c1cccc2c1cco2)C
InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
SB-649,868 | SB649868
Database Links Click here for help
Specialist databases
GPCRdb Ligand SB-649868
Other databases
CAS Registry No. 380899-24-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1272307
GtoPdb PubChem SID 135651012
PubChem CID 25195495
Search Google for chemical match using the InChIKey ZJXIUGNEAIHSBI-IBGZPJMESA-N
Search Google for chemicals with the same backbone ZJXIUGNEAIHSBI
UniChem Compound Search for chemical match using the InChIKey ZJXIUGNEAIHSBI-IBGZPJMESA-N
UniChem Connectivity Search for chemical match using the InChIKey ZJXIUGNEAIHSBI-IBGZPJMESA-N
Wikipedia SB-649,868