SB-674042   Click here for help

GtoPdb Ligand ID: 9136

Synonyms: SB 674042 | SB674042
PDB Ligand
Compound class: Synthetic organic
Comment: SB-674042 is a non-peptide antagonist selective for the orexin 1 receptor (OX1) [1]. See [3H]SB-674042 for further ligand binding characteristics. Compare with suvorexant, a non-selective orexin receptor antagonist used clinically.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 100.36
Molecular weight 448.14
XLogP 5.34
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1sc(c(n1)C(=O)N1CCCC1Cc1nnc(o1)c1ccccc1)c1ccccc1F
Isomeric SMILES Cc1sc(c(n1)C(=O)N1CCC[C@H]1Cc1nnc(o1)c1ccccc1)c1ccccc1F
InChI InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1
InChI Key HYBZWVLPALMACV-KRWDZBQOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl]methanone
Synonyms Click here for help
SB 674042 | SB674042
Database Links Click here for help
CAS Registry No. 483313-22-0 (source: PubChem)
ChEMBL Ligand CHEMBL2110363
GtoPdb PubChem SID 315661221
PubChem CID 10204153
RCSB PDB Ligand 4OT
Search Google for chemical match using the InChIKey HYBZWVLPALMACV-KRWDZBQOSA-N
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SynPHARM 83546 (in complex with OX1 receptor)

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Tocris
SB 674042
Cat. No. 4673