MK-0752 - Moligand™, ≥97% , CAS No.471905-41-6

CAS: 471905-41-6 Cat. No.: M126008 Formula: C₂₁H₂₁ClF₂O₄S Molecular Weight: 442.91 EC Number: 684-251-7

GRADE & PURITY Moligand™, ≥97%

Synonyms

3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic Acid | 5-O-Demethyltangeretin | SCHEMBL18288908 | J-520085 | NCGC00263184-02 | SRI-013070 | SW219755-1 | AI3-50107 | 9JD9B4S53T | MFCD21608529 | MK0752 | MK-0752 | Q27272627 | BP-106

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

MK-0752 is a potent, orally active and specific γ-secretase inhibitor, showing dose-dependent reduction of Aβ40 with an IC50 of 5 nM in human SH-SY5Y cells. MK-0752 crosses the blood-brain barrier. MK-0752 reduces newly generated CNS Aβ in viv

Specifications

Synonyms

3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic Acid | 5-O-Demethyltangeretin | SCHEMBL18288908 | J-520085 | NCGC00263184-02 | SRI-013070 | SW219755-1 | AI3-50107 | 9JD9B4S53T | MFCD21608529 | MK0752 | MK-0752 | Q27272627 | BP-106

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

MK-0752 is a potent gamma secretase (γ-secretase) inhibitor in clinical development with an IC50 of 5 nM for Aβ40 in human SH-SY5Y cells. MK-0752 is useful in treatment of Alzheimer’s disease

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

Pubchem Sid

504764869

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764869

Canonical Smiles

C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl

IUPAC Name

3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid

InChIKey

XCGJIFAKUZNNOR-UHFFFAOYSA-N

INCHI

1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)

Isomeric SMILES

C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl

Molecular Weight

442.91

Reaxy-Rn

25469521

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25469521&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbocyclic fatty acids
• Alternative Parents: Benzenesulfonyl compounds Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Sulfones Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Carbocyclic fatty acid - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Sulfonyl - Sulfone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organofluoride - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic 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

• Solubility: DMSO 89 mg/mL Water <1 mg/mL Ethanol 45 mg/mL
• Molecular Weight: 442.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 442.082 Da
• Monoisotopic Mass: 442.082 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 665.000
• 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