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TCS-OX2-29 (hydrochloride)

CAT: 0804-HY-100452ASize: 1 EachDry Ice: NoHazardous: No
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Description
TCS-OX2-29 (hydrochloride) is a potent, high affinities and selective orexin-2 receptor (OX2R) antagonist with an IC50 value of 40 nM and a pKI value of 7.5. TCS-OX2-29 displays ~250-fold selectivity for OX2 over OX1[1][2].
CAS Number
1610882-30-8
Product Name Alternative
OX2R antagonist
UNSPSC
12352005
Target
Orexin Receptor (OX Receptor)
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Cancer; Endocrinology
Assay Protocol
https://www.medchemexpress.com/tcs-ox2-29-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
CC(C)(C)[C@H](NCC1=CC=NC=C1)C(N2CC3=C(C=C(OC)C(OC)=C3)CC2)=O.[H]Cl
Molecular Formula
C23H32ClN3O3
Molecular Weight
433.97
References & Citations
[1]Hirose M, et al. N-acyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline: the first orexin-2 receptor selective non-peptidic antagonist. Bioorg Med Chem Lett. 2003 Dec 15;13 (24) :4497-9. |[2]Tabaeizadeh M, et al. The differential effects of OX1R and OX2R selective antagonists on morphine conditioned place preference in naïve versus morphine-dependent mice. Behav Brain Res. 2013 Jan 15;237:41-8.|[3]Mould R, et al. Binding kinetics differentiates functional antagonism of orexin-2 receptor ligands. Br J Pharmacol. 2014 Jan;171 (2) :351-63.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
OX2 Receptor

Chemical Information

Tcs OX2 29
CAS Number1610882-30-8
PubChem CID53302033
IUPAC Name(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one;hydrochloride
Molecular FormulaC23H32ClN3O3
Molecular Weight434.0
Topological Polar Surface Area63.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity530
SMILES
CC(C)(C)[C@@H](C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NCC3=CC=NC=C3.Cl
InChI
InChI=1S/C23H31N3O3.ClH/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26;/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3;1H/t21-;/m1./s1
InChIKey
NHKNHFJTMINMBP-ZMBIFBSDSA-N
Chemical Structure
2D Structure
2D structure of Tcs OX2 29
CAS: 1610882-30-8
CID: 53302033
Formula: C23H32ClN3O3
MW: 434.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass433.2132196
Monoisotopic Mass433.2132196
Topological Polar Surface Area63.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity530
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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