M-31850 - ≥98% , CAS No.281224-40-6

CAS: 281224-40-6 Cat. No.: M413393 Formula: C₂₈H₂₁N₃O₄ Molecular Weight: 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

Overview

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

Synonyms

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528765409
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCNCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O
• Molecular Weight: 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
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 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