Brilaroxazine - ≥98% , CAS No.1239729-06-6

CAS: 1239729-06-6 Cat. No.: B651923 Molecular Weight: 450.36 PubChem CID: 46861612

GRADE & PURITY ≥98%

Synonyms

MS-28159 | 2036070-48-9 | UNII-X8L60BA01I | Brilaroxazine | 6-(4-(4-(2,3-Dichlorophenyl)-piperazin-1-yl)-butoxy)-2H-benzo(b)(1,4)oxazin-3(4H)-one | 6-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butoxy)-2H-benzo(b)(1,4)oxazin-3(4H)-one | 2H-1,4-Benzoxazin-3(4

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Brilaroxazine (RP5603) is a potent and orally active multimodal dopamine (DA)/serotonin (5-HT) modulator. Brilaroxazine is a partial agonist of dopamine (DA) D2, D3, and D4 receptors, 5-HT1A ( K i =1.5 nM) and 5-HT2A ( K i =2.5 nM), and has antagonist activity at 5-HT2B ( K i =0.19 nM), and 5-HT7 ( K i =2.7 nM) receptors Brilaroxazine is an atypical antipsychotic agent, and has the potential to improve cognitive impairments in neuropsychiatric and neurological diseases in vivo .

In Vivo

Brilaroxazine (oral gavage; 10 mg/kg; twice daily; 28 days) limits the functional and structural effects of pulmonary arterial hypertension (PAH), with significant improvements in pulmonary hemodynamics, right ventricular (RV) hypertrophy, SO2, and pulmonary blood vessel structural changes . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: SD-ratsDosage: 10 mg/kg Administration: Oral gavage; twice daily; 28 days Result: Had the efficacy in PAH, and mitigated the functional and structural effects of MCT-induced PAH.

Form:Solid

IC50& Target:5-HT|1A|Receptor|1.5 nM (Ki)|5-HT|2A|Receptor|2.5 nM (Ki)|5-HT|2B|Receptor|0.19 nM (Ki)|5-HT|7|Receptor|2.7 nM (Ki)|D|2|Receptor|D|3|Receptor|D|4|Receptor

Specifications

Synonyms

MS-28159 | 2036070-48-9 | UNII-X8L60BA01I | Brilaroxazine | 6-(4-(4-(2, 3-Dichlorophenyl)-piperazin-1-yl)-butoxy)-2H-benzo(b)(1, 4)oxazin-3(4H)-one | 6-(4-(4-(2, 3-Dichlorophenyl)piperazin-1-yl)butoxy)-2H-benzo(b)(1, 4)oxazin-3(4H)-one | 2H-1, 4-Benzoxazin-3(4

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Brilaroxazine (RP5603) is a potent and orally active multimodal dopamine (DA)/serotonin (5-HT) modulator. Brilaroxazine is a partial agonist of dopamine (DA) D2, D3, and D4xa0receptors, 5-HT1A ( K i =1.5 nM)xa0and 5-HT2A ( K i =2.5 nM), and has antagonist

Storage

Protected from light, Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

MODULATOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCCCOC2=CC3=C(C=C2)OCC(=O)N3)C4=C(C(=CC=C4)Cl)Cl
• IUPAC Name: 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
• InChIKey: PMKMNTBZJOXTJW-UHFFFAOYSA-N
• INCHI: 1S/C22H25Cl2N3O3/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20/h3-7,14H,1-2,8-13,15H2,(H,25,28)
• Isomeric SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)OCC(=O)N3)C4=C(C(=CC=C4)Cl)Cl
• Alternate CAS: 1239729-06-6,2036070-48-9
• PubChem CID: 46861612
• Molecular Weight: 450.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzoxazinones Benzomorpholines Phenol ethers Aniline and substituted anilines Dichlorobenzenes Dialkylarylamines Alkyl aryl ethers N-alkylpiperazines Aryl chlorides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Lactams Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzoxazinone - Benzomorpholine - Benzoxazine - 1,2-dichlorobenzene - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Chlorobenzene - Halobenzene - N-alkylpiperazine - Oxazinane - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Lactam - Amino acid or derivatives - Carboxamide group - Azacycle - Oxacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (222.04 mM; Need ultrasonic)
• Molecular Weight: 450.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 449.127 Da
• Monoisotopic Mass: 449.127 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 562.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1