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Chemical structure of Orexin receptor antagonist 2

GC61770

Orexin receptor antagonist 2

Also known as 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one

Orexin receptor antagonist 2 (compound 30) is a potent orexin receptor antagonist with pKis of 7·69 and 9·78

ChemicalCAS1457940-75-8MW433.55FormulaC25H31N5O2
CAS number
1457940-75-8
Molecular weight
433.55
Formula
C25H31N5O2
Solubility
DMSO: 62·5 mg/mL (144·16 mM; ultrasonic and warming and heat to 60°C)
InChIKey
GKTSTVGKOKZFKP-UHFFFAOYSA-N
Catalogue number
GC61770
Brand
GLPBIO
Computed properties PubChem CID 72704097 · XLogP 3.3 · TPSA 74.4 Ų · H-bond donors 1
XLogP
3.3
TPSA
74.4 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
32

SMILES CC1=CC(=NC(=N1)N2CCC3(CCCN(C3=O)CC4=CNC5=C4C=C(C=C5)OC)CC2)C

Computed descriptors from PubChem (CID 72704097), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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