Sonolisib

HCID 9849735

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Grundinformationen

CAS: 502632-66-8
Standard-SMILES: C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Summenformel: C29H35NO8
Durchschnittliche Molmasse: 525,6 g/mol
Monoisotopische Masse: 525,23626708

Überblick

PX-866 is an organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a delta-lactone, an organic heterotetracyclic compound, an acetate ester and a tertiary amino compound. It is functionally related to a wortmannin.

Namen und Bezeichner

Bevorzugter Name: Sonolisib
IUPAC: [(3aR,6E,9S,9aR,10R,11aS)-6-[[bis(prop-2-enyl)amino]methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] acetate
Englischer Name: PX-866
Summenformel: C29H35NO8
Molmasse: 525.59

Namen und Synonyme

SonolisibPX-866502632-66-8PX866PX 866CHEBI:65345DTXSID80198257987796874TCyclopenta(5,6)naphtho(1,2-c)pyran-2,7,10(1H)-trione, 5-(acetyloxy)-1-((di-2-propen-1-ylamino)methylene)-4,4a,5,6,6a,8,9,9a-octahydro-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-, (1E,4S,4ar,5R,6as,9ar)-(1E,4S,4aR,5R,6aS,9aR)-1-{[di(prop-2-en-1-yl)amino]methylidene}-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate(4E)-4-(((Bis(prop-2-en-1-yl)amino)methylidene)-6-hydroxy-1alpha-(methoxymethyl)-3,7,17-trioxo-2-oxaandrosta-5,8-dien-11alpha-yl acetatesonolisibum

Weitere Namen anzeigen

DJM-166DJM-2-166Sonolisib (PX866)PX-866 (Sonolisib)QIUASFSNWYMDFS-NILGECQDSA-NPX-866, PI3-kinase inhibitorDJM-166DJM-2-166(2R,3S,6Z,11R,15S,17R)-6-{[bis(prop-2-en-1-yl)aMino]Methylidene}-8-hydroxy-3-(MethoxyMethyl)-2,15-diMethyl-5,9,14-trioxo-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7-dien-17-yl

((3aR,6E,9S,9aR,10R,11aS)-6-((di(prop-2-enyl)amino)methylidene)-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno(7,6-h)isochromen-10-yl) acetate(1E,4S,4aR,5R,6aS,9aR)-1-((di(prop-2-en-1-yl)amino)methylidene)-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno(4,5-h)isochromen-5-yl acetate[(3aR,6E,9S,9aR,10R,11aS)-6-[(di(prop-2-enyl)amino)methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[7,6-h]isochromen-10-yl] acetateRefChem:184330DTXCID10120748acetic acid (1S,4E,10R,11R,13S,14R)-4-diallylaminomethylene-6-hydroxy-1-methoxymethyl-10,13-dimethyl-3,7,17-trioxo-1,3,4,7,10,11,12,13,14,15,16,17-dodecahydro-2-oxa-cyclopenta(a)phenanthren-11-yl esteracetic acid 4-diallylaminomethylene-6-hydroxy-1-alpha 12-methoxymethyl-10beta,13beta-dimethyl-3,7,17-trioxo-1,3,4,7,10,11beta,12,13,14alpha,15,16,17-dodecahydro-2-oxa-cyclopenta(a)phenanthren-11-yl esterSonolisib (PX-866)

Datenbank-Bezeichner

CAS: 502632-66-8
PubChem CID: 9849735
DTXSID: DTXSID80198257
ChEMBL: CHEMBL411907
ChEBI: CHEBI:65345
UNII: 987796874T
EC Number: 812-171-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 119 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 9
Frei drehbare Bindungen: 9
Schwere Atome: 38
Formalladung: 0
Komplexität: 1.200

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physikochemische Eigenschaften

Siedepunkt: 651.4 · 651.4±55.0 °C(Predicted)
Dichte: 1.28 · 1.28
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in DMSO (up to 25 mg/ml).
Aggregatzustand: solid
pka: 8.35 · 8.35±0.70(Predicted)
Farbe: Orange
Stabilität: 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO may be stored at -20° for up to 2 months.
CAS Datenbank: 502632 · 502632-66-8

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.