2-[2-[2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
Basic information
- CAS
281224-40-6- Standard SMILES
O=C1c2cccc3cccc(c23)C(=O)N1CCNCCN1C(=O)c2cccc3cccc(c23)C1=O- InChIKey
UPLUIYHKSADQOZ-UHFFFAOYSA-N- Molecular formula
- C28H21N3O4
- Average molar mass
- 463.5 g/mol
- Monoisotopic mass
- 463.15320616
Names & identifiers
- Preferred name
- 2-[2-[2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
- IUPAC
- 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
- English name
- 1H-Benz[de]isoquinoline-1,3(2H)-dione, 2,2'-(iminodi-2,1-ethanediyl)bis-
- Molecular formula
- C28H21N3O4
- Molecular weight
- 463.48
Names & synonyms
281224-40-6M-318502,2'-(Azanediylbis(ethane-2,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dioneNSC377607CHEMBL2333316NSC-3776072-(2-{[2-(1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl)ethyl]amino}ethyl)-2,3-dihydro-1H-benzo[de]isoquinoline-1,3-dione2CSM4VJ7BSorb1218228orb1298523SCHEMBL4408773
Show more names
M-31850, 10 mM in DMSO1H-Benz[de]isoquinoline-1,3(2H)-dione, 2,2'-(iminodi-2,1-ethanediyl)bis-inhibit,M31850,OfHex2,M-31850,β-hexosaminidase,non-carbohydrate,Inhibitor,M 31850
SCHEMBL31011151C28H21N3O4BDBM50491601MAC-31850MFCD00238908AKOS040759572CCG-2496592-(2-((2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)amino)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 86.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 759
Physicochemical properties
- Boiling point
- 715 · 715.0±45.0 °C(Predicted)
- Density
- 1.409 · 1.409±0.06 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, protect from light
- solubility
- 5 mg/mL · DMSO : 5 mg/mL (10.79 mM; ultrasonic and adjust pH to 6 with HCl)
- pka
- 8.49 · 8.49±0.19(Predicted)
- form
- Solid
- color
- Off-white to yellow
Chemistry & industry
Applications
UsesM-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[1][2].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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