M-31850 - ≥98% , CAS No.281224-40-6

CAS: 281224-40-6 Cat. No.: M413393 Formule: C₂₈H₂₁N₃O₄ Poids moléculaire: 463.48

GRADE & PURITY ≥98%

Synonyms

2,2'-(Azanediylbis(ethane-2,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

M-31850 is a potent, selective and competitive β-hexosaminidase (Hex) inhibitor with IC50s of 6.0 µM and 3.1 µM for human HexA and human HexB, respectively. M-31850 also competitively inhibits β-N-acetyl-D-hexosaminidase OfHex2 with a Ki of 2.5 μM.

Specifications

Synonymes

2,2'-(Azanediylbis(ethane-2,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

M-31850 is a potent, selective and competitive inhibitor of β-hexosaminidase (Hex) with IC50 of 6.0 μM and 3.1 μM for human HexA and human HexB, respectively. M-31850 also competitively inhibits β-N-acetyl-D-hexosaminidase of Hex2 with Ki of 2.5 μM.

Conditions de stockage de stockage

Protected from light,Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528765409

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528765409

Sourires canoniques

C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCNCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O

IUPAC Name

2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione

InChIKey

UPLUIYHKSADQOZ-UHFFFAOYSA-N

INCHI

1S/C28H21N3O4/c32-25-19-9-1-5-17-6-2-10-20(23(17)19)26(33)30(25)15-13-29-14-16-31-27(34)21-11-3-7-18-8-4-12-22(24(18)21)28(31)35/h1-12,29H,13-16H2

Isomères SMILES

C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCNCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O

Poids moléculaire

463.48

Reaxy-Rn

11050100

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11050100&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes N-substituted carboxylic acid imides Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Amino acid or derivatives - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Secondary amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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

Cibles associées (humaines)

HEXB Tchem Beta-hexosaminidase subunit beta (131 Activities)

Discover Target: HEXB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OGA Tchem Bifunctional protein NCOAT (460 Activities)

Discover Target: OGA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

HEXA Beta-hexosaminidase subunit alpha (1 Activities)

Discover Target: HEXA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive
• Poids moléculaire: 463.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 463.153 Da
• Monoisotopic Mass: 463.153 Da
• Topological Polar Surface Area: 86.800 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 759.000
• 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