Almorexant HCl - ≥98% , CAS No.913358-93-7

CAS: 913358-93-7 Cat. No.: A412771 Molecular Weight: 549.02 EC Number: 695-905-6

GRADE & PURITY ≥98%

Synonyms

Almorexant (hydrochloride) | BA166116 | 913358-93-7(Almorexant HCl), 871224-64-5 (Almorexant). | AR,_1S)_- | (R)-2-((S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide hydrochloride | HY-10805A |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Almorexant HCl (ACT-078573) is an orally active, dualorexin receptorantagonist withIC50of 6.6 nM and 3.4 nM for OX1 and OX2 receptor, respectively. Phase 3.

Targets

OX2 receptor ; OX1 receptor 3.4 nM; 6.6 nM

In vitro

Almorexant inhibits the increase in intracellular Ca²⁺ induced by 10 nM human orexin-A in Chinese hamster ovary cells with IC50 of 16 nM (rat) and 13 nM (human) for the OX1 receptor and 15 nM (rat) and 8 nM (human) for the OX2 receptor.

In vivo

Almorexant (300 mg/kg p.o.) decreases alertness, and increases electrophysiological indices of both non-REM and REM sleep in male Wistar rats. In dogs, Almorexant (100 mg/kg p.o.) causes somnolence and increases surrogate markers of REM sleep. Almorexant induces a robust antidepressant-like effect and the restoration of stress-related HPA axis defect independently from a neurogenic action. In addition, Almorexant also reduces ethanol self-administration in high-drinking rodent models.

Specifications

Synonyms

Almorexant (hydrochloride) | BA166116 | 913358-93-7(Almorexant HCl), 871224-64-5 (Almorexant). | AR, _1S)_- | (R)-2-((S)-6, 7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-3, 4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide hydrochloride | HY-10805A |

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Almorexant HCl (ACT-078573) is an orally active, dual orexin receptor antagonist with IC50 of 6.6 nM and 3.4 nM for OX1 and OX2 receptor, respectively. Phase 3.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770027
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770027
• Canonical Smiles: CNC(=O)C(C1=CC=CC=C1)N2CCC3=CC(=C(C=C3C2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC.Cl
• IUPAC Name: (2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide;hydrochloride
• InChIKey: BYGBTDRDPBJUBB-LHIMUUITSA-N
• INCHI: 1S/C29H31F3N2O3.ClH/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32;/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35);1H/t24-,27+;/m0./s1
• Isomeric SMILES: CNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC.Cl
• Molecular Weight: 549.02
• Reaxy-Rn: 51995859
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51995859&ln=

Associated Targets(Human)

HCRTR1 Tclin Orexin receptor type 1 (0 Activities)

Discover Target: HCRTR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HCRTR2 Tclin Orexin receptor type 2 (0 Activities)

Discover Target: HCRTR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (182.14 mM); Ethanol: 100 mg/mL (182.14 mM); Water: Insoluble
• Sensitivity: Moisture sensitive.
• Molecular Weight: 549.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 548.205 Da
• Monoisotopic Mass: 548.205 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 722.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3