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

CAS: 471905-41-6 Cat. No.: M126008 분자식: C₂₁H₂₁ClF₂O₄S 분자량: 442.91 EC 번호: 684-251-7

등급 & 순도 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

개요

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

사양

동의어

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

사양 및 순도

Moligand™, ≥97%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥97%

이름과 식별자

Pubchem Sid

504764869

Pubchem Sid Url

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

정식 스마일

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)

이성체 SMILES

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

분자량

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
    • 분류 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: DMSO 89 mg/mL Water <1 mg/mL Ethanol 45 mg/mL
• 분자량: 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