Basic information
- CAS
51411-04-2- Standard SMILES
O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O- InChIKey
GCUCIFQCGJIRNT-UHFFFAOYSA-N- Molecular formula
- C14H9NO4
- Average molar mass
- 255.22 g/mol
- Monoisotopic mass
- 255.05315777
Overview
aldose reductase inhibitor; RN given refers to parent cpd; structure
Names & identifiers
- Preferred name
- Alrestatin
- IUPAC
- 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
- English name
- ALRESTATIN
- Molecular formula
- C14H9NO4
- Molecular weight
- 255.23
Names & synonyms
alrestatin51411-04-2AlrestatineAlrestatinumDTXSID70456552-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acidAlrestatinaNSC-299132515DHK15LG1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-acetateDTXCID50256552-(1,3-dioxobenzo(de)isoquinolin-2-yl)acetic acid
Show more names
AY-22284AURORA 5841AKOS BBS-00007376IFLAB-BB F0863-0248Alrestatin, 10 mM in DMSO1,3-dioxo-1h-benz(de)isoquinoline-2(3h)-aceticaci1,3-Dioxo-1H-benzo[de]isoquinoline-2(3H)-acetic acid
RefChem:555988AY22,2842-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acidAlrestatin [INN]AlrestatinoAlrestatin free acid(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetic acid(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid
Database identifiers
- CAS
51411-04-2- PubChem CID
- 2120
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 403
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section141.09 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 266 · 266-267 °C
- Boiling point
- 512.7 · 512.7±33.0 °C(Predicted)
- Density
- 1.511 · 1.511±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 50 mg/mL · DMSO : 50 mg/mL (195.90 mM; Need ultrasonic)H2O : < 0.1 mg/mL (insoluble)
- form
- White crystalline solid.
- pka
- 3.61 · 3.61±0.10(Predicted)
- color
- White to off-white
- FDA UNII
- 515 DHK15LG · 515DHK15LG
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.
Applications
UsesEnzyme inhibitor (aldose reductase).
UsesAlrestatin is an inhibitor of aldose reductase and has been shown to display inhibitory activity on aldose reductase prepared and purified from the human brain.
Upstream & downstream products
Upstream raw materials
Suppliers69 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Nantong HI-FUTURE Biology Co., Ltd.
Related reactions
1 records
Compound notes
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