Varespladib Methyl
Grundinformationen
- CAS
172733-08-3- Standard-SMILES
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1- InChIKey
VJYDOJXJUCJUHL-UHFFFAOYSA-N- Summenformel
- C22H22N2O5
- Durchschnittliche Molmasse
- 394,4 g/mol
- Monoisotopische Masse
- 394,15287181
Überblick
Varespladib methyl is a methyl ester resulting from the formal condensation of the carboxy group of varespladib with methanol. It is a potential therapy for the treatment of snakebite envenomings in which toxicity depends on the action of PLA2s. It has a role as an anti-inflammatory drug, an antidote, a prodrug and an EC 3.1.1.4 (phospholipase A2) inhibitor. It is a primary carboxamide, a member of benzenes, a member of indoles, a methyl ester and an aromatic ether. It is functionally related to a varespladib.
Namen und Bezeichner
- Bevorzugter Name
- Varespladib Methyl
- IUPAC
- methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetate
- Englischer Name
- S-3013
- Summenformel
- C22H22N2O5
- Molmasse
- 394.42
Namen und Synonyme
Varespladib methyl172733-08-3S-3013Varespladib methyl esterLY-333013LY3330130NB98NBX3Ds3013methyl ((3-(aminooxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl)oxy)acetateRefChem:901729methyl 2-((1-benzyl-3-(carbamoylcarbonyl)-2-ethyl-1H-indol-4-yl)oxy)acetateMethyl 2-((3-(2-amino-2-oxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl)oxy)acetate
Weitere Namen anzeigen
A-002VARESPLADIB METHYL (LY333013)Varespladib methyl, 10 mM in DMSOinhibit,Phospholipase,Inhibitor,A002,Varespladib methyl,LY 333013,LY-333013,A 002Acetic acid, 2-[[3-(2-amino-2-oxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]-, methyl ester
Varespladib methyl [USAN]UNII-0NB98NBX3DLY 333013S 3013MFCD09833542Varespladib methyl (USAN)methyl 2-((3-(2-amino-2-oxoacetyl)-1-benzyl-2-ethyl-1H-indol-4-yl)oxy)acetateMethyl ({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,1
- Polarare Oberfläche (TPSA)
- 101 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 29
- Formalladung
- 0
- Komplexität
- 604
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physikochemische Eigenschaften
- Schmelzpunkt
- 172 · 172-187 °C
- Siedepunkt
- 624.6 · 624.6±65.0 °C(Predicted)
- Dichte
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 100 mg/mL · DMSO: 100 mg/mL (253.54 mM)
- Aggregatzustand
- Solid
- pka
- 12 · 12+-.0.50(Predicted)
- Farbe
- White to off-white
Chemie und Industrie
Pharmakologische Informationen
Mechanism of Action
A–002 is an orally administered‚ potent inhibitor of secretory phospholipase spla2(spla2)‚ including groups IIA‚ V‚ and X. Atherosclerosis is a disease of the arteries that results from inflammation and the build-up of plaque under the lining of the blood vessel. This build-up can cause vascular swelling and eventual rupture. spla2 levels have been shown to be elevated in patients with both stable and unstable coronary artery disease. Higher levels of the enzyme have been shown to predict an increased risk for future cardiovascular events such as heart attacks and stroke.
MeSH Pharmacological ClassificationCompounds that inhibit or block the activity of a PHOSPHOLIPASE A2 enzyme.
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