ELN318463 racemate , CAS No.851599-82-1

CAS: 851599-82-1 Cat. No.: E650811 Molecular Weight: 471.80 PubChem CID: 18455200

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ELN318463 racemate is the racemate of ELN318463. ELN318463 is an amyloid precursor protein (APP) selective γ-secretase inhibitor. ELN318463 shows differential inhibition of presenilin (PS1)- and PS2-comprised γ-secretase with EC 50 s of 12nM and 656 nM for PS1and PS2, respectively. ELN318463 is 51-fold more selective for PS1

In Vitro

ELN318463 behaves as a classic γ-secretase inhibitor, demonstrates 75- to 120-fold selectivity for inhibiting Aβ production compared with Notch signaling in cells, and displaces an active site directed inhibitor at very high concentrations only in the presence of substrate. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Brain levels of ELN318463 at 30 mg/kg are 0.754 μM in FVB brains and 0.69 μM in PDAPP brains, and at 100 mg/kg dose the levels were 2.7 μM in FVB brains and 1.87 μM in PDAPP brains. Discordance between Aβ 1-40 and Aβ x-40 in BACE KO or wild-type BACE inhibitor treated mice has been reported . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

IC50& Target:γ-secretase

Specifications

Biochemical and Physiological Mechanisms

ELN318463 racemate is the racemate of ELN318463. ELN318463 is an amyloid precursor protein (APP) selective γ-secretase inhibitor. ELN318463 shows differential inhibition of presenilin (PS1)- and PS2-comprised γ-secretase with EC 50 s of 12nM and 656 nM fo

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

Names and Identifiers

• Canonical Smiles: C1CCNC(=O)C(C1)N(CC2=CC=C(C=C2)Br)S(=O)(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
• InChIKey: KTCJYACFOQWRDO-UHFFFAOYSA-N
• INCHI: 1S/C19H20BrClN2O3S/c20-15-6-4-14(5-7-15)13-23(18-3-1-2-12-22-19(18)24)27(25,26)17-10-8-16(21)9-11-17/h4-11,18H,1-3,12-13H2,(H,22,24)
• Isomeric SMILES: C1CCNC(=O)C(C1)N(CC2=CC=C(C=C2)Br)S(=O)(=O)C3=CC=C(C=C3)Cl
• PubChem CID: 18455200
• Molecular Weight: 471.80

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Alpha amino acids and derivatives Benzenesulfonyl compounds Caprolactams Chlorobenzenes Azepanes Bromobenzenes Organosulfonamides Aryl bromides Aryl chlorides Aminosulfonyl compounds Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Caprolactam - Azepane - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organochloride - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organohalogen compound - Organobromide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

• Molecular Weight: 471.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 470.007 Da
• Monoisotopic Mass: 470.007 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 597.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1