ML604440 , CAS No.1140517-08-3

CAS: 1140517-08-3 Cat. No.: M648590 Molecular Weight: 388.19 PubChem CID: 57655545

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ML604440 is a specific and cell-permeable Proteasome β1i ( LMP2 ) subunit inhibitor. ML604440 can be used in experimental colitis, EAE and autoimmune disease research. ML604440 shows synergistic effects and advantageous when combined with LMP7 inhibitor

In Vitro

ML604440 (300 nM; overnight) treatment shows no influence on the surface expression of H-2K b in wt or LMP7-deficient mice splenocytes. ML604440 (300 nM; 24 h) treatment shows no significant inhibition of IL-6 secretion by mouse splenocytes or human PBMCs. ML604440 (300 nM; 3 d) shows no influence on the percentage of IL-17A-producing CD4 + T cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

ML604440 (intraperitoneal injection; 10 mg/kg; once daily; 7 d) treatment inhibits LMP2 in vivo, shows no significant changes in platelet counts. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male C57BL/6J mice (6-8-wks old) injected with anti-platelet monoclonal antibodyDosage: 10 mg/kg Administration: Intraperitoneal injection; 10 mg/kg; once daily; 7 days Result: Inhibited LMP2 in vivo. Showed no significant improvement in platelet counts in mice immunized by monoclonal rat anti-mouse CD41 platelet antibody.

Form:Solid

IC50& Target:proteasome β1i (LMP2) subunit inhibitor

Specifications

Biochemical and Physiological Mechanisms

ML604440 is a specific and cell-permeable Proteasome β1i ( LMP2 ) subunit inhibitor. ML604440 can be used in experimental colitis, EAE and autoimmune disease research . ML604440 shows synergistic effects and advantageous when combined with LMP7 inhibitor

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: B(C(CC(C)C)NC(=O)C(C)(C)NC(=O)C1=CC=CC=C1C(F)(F)F)(O)O
• IUPAC Name: [(1R)-3-methyl-1-[[2-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]propanoyl]amino]butyl]boronic acid
• InChIKey: IRZZVDHGNHGNAI-ZDUSSCGKSA-N
• INCHI: 1S/C17H24BF3N2O4/c1-10(2)9-13(18(26)27)22-15(25)16(3,4)23-14(24)11-7-5-6-8-12(11)17(19,20)21/h5-8,10,13,26-27H,9H2,1-4H3,(H,22,25)(H,23,24)/t13-/m0/s1
• Isomeric SMILES: B([C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C1=CC=CC=C1C(F)(F)F)(O)O
• PubChem CID: 57655545
• Molecular Weight: 388.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Trifluoromethylbenzenes Benzoyl derivatives Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organonitrogen compounds Organofluorides Organic oxides Monoalkylboranes Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Trifluoromethylbenzene - Benzoyl - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic metalloid salt - Organic metalloid moeity - Organohalogen compound - Organooxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alkylborane - Monoalkylborane - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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 : 100 mg/mL (257.61 mM; Need ultrasonic)
• Molecular Weight: 388.200 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 388.178 Da
• Monoisotopic Mass: 388.178 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 527.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

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