2BAct - Moligand™,≥99% , CAS No.2143542-28-1

CAS: 2143542-28-1 Cat. No.: B646808 Formula: C₁₉H₁₆ClF₃N₄O₃ Molecular Weight: 440.80 PubChem CID: 132091799

GRADE & PURITY Moligand™, ≥99%

Synonyms

N-(3-(2-(4-Chloro-3-fluorophenoxy)acetamido)bicyclo[1.1.1]pentan-1-yl)-5-(difluoromethyl)pyrazine-2-carboxamide

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

2BAct is a highly selective and CNS-penetrant eIF2B (eukaryotic initiation factor 2B) activator with an EC50 of 33 nM. 2BAct prevents neurological defects caused by a chronic integrated stress response. 2BAct displays improved solubility and pharmacokinetics relative to eIF2B activator ISRIB trans-isomer.

Specifications

Synonyms

N-(3-(2-(4-Chloro-3-fluorophenoxy)acetamido)bicyclo[1.1.1]pentan-1-yl)-5-(difluoromethyl)pyrazine-2-carboxamide

Specifications & Purity

Moligand™,≥99%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ACTIVATOR

Purity

≥99%

Names and Identifiers

Canonical Smiles

C1C2(CC1(C2)NC(=O)C3=NC=C(N=C3)C(F)F)NC(=O)COC4=CC(=C(C=C4)Cl)F

IUPAC Name

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-(difluoromethyl)pyrazine-2-carboxamide

InChIKey

HYQJXXCYOYRNMP-UHFFFAOYSA-N

INCHI

1S/C19H16ClF3N4O3/c20-11-2-1-10(3-12(11)21)30-6-15(28)26-18-7-19(8-18,9-18)27-17(29)14-5-24-13(4-25-14)16(22)23/h1-5,16H,6-9H2,(H,26,28)(H,27,29)

PubChem CID

132091799

Molecular Weight

440.80

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazines
        • Level5 Pyrazine carboxylic acids and derivatives
          • Level6 Pyrazinecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Pyrazine carboxylic acids and derivatives
• Direct Parent: Pyrazinecarboxamides
• Alternative Parents: Phenoxy compounds Phenol ethers Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Secondary ketimines Heteroaromatic compounds Vinyl fluorides Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Fluoroalkenes Chloroalkenes Carboxylic acid amides Azacyclic compounds Aldimines Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazinecarboxamide - Phenoxy compound - Phenol ether - Halobenzene - Fluorobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Secondary ketimine - Ketimine - Carboxamide group - Azacycle - Fluoroalkene - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl fluoride - Vinyl chloride - Ether - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Imine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazinecarboxamides. These are compounds containing a pyrazine ring which bears a carboxamide.
• 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 : 250 mg/mL (567.15 mM; Need ultrasonic)
• Molecular Weight: 440.800 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 440.086 Da
• Monoisotopic Mass: 440.086 Da
• Topological Polar Surface Area: 93.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 666.000
• 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