SB-649868

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Synonyms
Status
Molecule Category Free-form
UNII 1L1V1K2M4V
EPA CompTox DTXSID90191491

Structure

InChI Key ZJXIUGNEAIHSBI-IBGZPJMESA-N
Smiles Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24FN3O3S
Molecular Weight 477.56
AlogP 5.43
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 75.44
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Orexin receptor 1 antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Orexin receptor
- - - 0.07762-8.5 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.3-8.5 -
Rattus norvegicus
- - - 0.07762-0.1175 -

Target Conservation

Protein: Orexin receptor 1
Description: Orexin/Hypocretin receptor type 1
Organism : Homo sapiens
O43613 ENSG00000121764
Protein: Orexin receptor 2
Description: Orexin receptor type 2
Organism : Homo sapiens
O43614 ENSG00000137252

Cross References

Resources Reference
ChEMBL CHEMBL1272307
DrugBank DB14822
FDA SRS 1L1V1K2M4V
Guide to Pharmacology 4461
PubChem 25195495
SureChEMBL SCHEMBL8045969
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