LY 2886721 Hydrochloride - ≥98%(HPLC) , CAS No.1262036-49-6

CAS: 1262036-49-6 Cat. No.: L287726 Molecular Weight: 426.87 PubChem CID: 50902942

GRADE & PURITY ≥98%(HPLC)

Synonyms

LY2886721 HYDROCHLORIDE | LY-2886721 hydrochloride | LY 2886721 hydrochloride | UNII-HW8GJY7V7R | N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide;hydrochloride | BS-14794 | N-[3-[(4A

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

LY2886721 HYDROCHLORIDE | LY-2886721 hydrochloride | LY 2886721 hydrochloride | UNII-HW8GJY7V7R | N-[3-[(4aS, 7aS)-2-amino-4, 4a, 5, 7-tetrahydrofuro[3, 4-d][1, 3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide;hydrochloride | BS-14794 | N-[3-[(4A

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective β-secretase (BACE) inhibitor (IC50values are 10.2 and 20.3 nM for human BACE2 and BACE1, respectively). Displays >5, 000-fold selectivity for BACE over other proteases including cathepsin D, pepsin and renin. Inhibits Aβ1-40 and Aβ1-42

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.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1C2CSC(=NC2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N.Cl
• IUPAC Name: N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide;hydrochloride
• InChIKey: JHHMCINLHBUFHB-GHDSXOKHSA-N
• INCHI: 1S/C18H16F2N4O2S.ClH/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18;/h1-6,10H,7-9H2,(H2,21,24)(H,23,25);1H/t10-,18-;/m0./s1
• Isomeric SMILES: C1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N.Cl
• PubChem CID: 50902942
• Molecular Weight: 426.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Pyridinecarboxamides 2-heteroaryl carboxamides Fluorobenzenes 1,3-thiazines Aryl fluorides Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Isothioureas Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carboximidamides Hydrocarbon derivatives Hydrochlorides Amines Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Meta-thiazine - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Oxolane - Carboxamide group - Isothiourea - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxide - Organic oxygen compound - Hydrochloride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: Solvent:DMSO, Max Conc. mg/mL: 42.69, Max Conc. mM: 100
• Molecular Weight: 426.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 426.073 Da
• Monoisotopic Mass: 426.073 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 610.000
• 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