Aloxistatin
Grundinformationen
- CAS
88321-09-9- Standard-SMILES
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C- InChIKey
SRVFFFJZQVENJC-IHRRRGAJSA-N- Summenformel
- C17H30N2O5
- Durchschnittliche Molmasse
- 342,4 g/mol
- Monoisotopische Masse
- 342,21547206
Überblick
Aloxistatin is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide. It has a role as an anticoronaviral agent and a cathepsin B inhibitor. It is an ethyl ester, a L-leucine derivative, a monocarboxylic acid amide and an epoxide.
Namen und Bezeichner
- Bevorzugter Name
- Aloxistatin
- IUPAC
- ethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
- Englischer Name
- EST
- Summenformel
- C17H30N2O5
- Molmasse
- 342.43
Namen und Synonyme
Aloxistatin88321-09-9E-64DLoxistatinE 64dAloxistatinaAloxistatineAloxistatinumE 64c ethyl esterE64dL5W337AOURNSC-694281
Weitere Namen anzeigen
ESTep453EstateCS-1622oxistatinNSC694281E64d,E-64dLOXASTATIN
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylateEthyl (+)-(2S,3S)-2,3-epoxy-N-((S)-1-(isopentylcarbamoyl)-3-methylbutyl)succinamateCHEBI:101381DTXSID00904150ethyl (2S,3S)-3-(((2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylateEP-453protease inhibitor E64dRefChem:110983
Datenbank-Bezeichner
- CAS
88321-09-9- PubChem CID
- 65663
- DTXSID
DTXSID00904150- ChEMBL
CHEMBL63440- ChEBI
CHEBI:101381- UNII
- L5W337AOUR
- EC Number
- 635-831-3
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 97 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 24
- Formalladung
- 0
- Komplexität
- 450
Physikochemische Eigenschaften
- Schmelzpunkt
- 126.2 °C · 126.2°C
- Siedepunkt
- 477.88 °C · 477.88°C (rough estimate)
- Dichte
- 1.0657 · 1.0657 (rough estimate)
- Brechungsindex
- 1.58 · 1.5800 (estimate)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- Soluble in DMSO, DMF or ethanol
- Aggregatzustand
- White solid
- pka
- 13.32 · 13.32±0.40(Predicted)
- Farbe
- Fine needles from EtOH
- Biologische Quelle
- synthetic (organic)
- Stabilität
- 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 1 month.
- InChI
- 1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1
- InChIKey
- SRVFFFJZQVENJC-IHRRRGAJSA-N
- SMILES
- N([C@@H](CC(C)C)C(=O)NCCC(C)C)C(=O)[C@H]1O[C@@H]1C(=O)OCC
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 2
- ridadr
- 3077
- hs_code
- 29242990
- RTECS-Nr.
- RR0404300
- risk_code
- 36/37/38
- Toxizität
- cyt-ham:lng 200 mg/L IYKEDH 17,815,86
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
Exogenous and endogenous compounds which inhibit CYSTEINE ENDOPEPTIDASES.
Anwendungen
BeschreibungE-64d is an irreversible, membrane-permeable inhibitor of lysosomal and cytosolic cysteine proteases and has diverse biological activities. It is a synthetic analog of E-64 and prodrug form of E-64c that inhibits calpain and the cysteine proteases cathepsins F, -K, -B, -H, and -L. E-64d (20-200 μM) induces cell cycle arrest at the G2/M phase in A431 human epidermoid carcinoma cells. It inhibits protease-resistant prion protein accumulation in scrapie-infected neuroblastoma cells with an IC50 value of 0.5 μM. E-46d also inhibits entry of vesicular stomatitis virus (VSV) particles pseudotyped with severe acute respiratory syndrome coronavirus (SARS-CoV) or SARS-CoV-2 spike glycoprotein into Vero cells, an effect that is reduced by expression of the serine protease TMPRSS2.
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