Sonolisib
[(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
Molecular Identity
Sonolisib
[(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
PubChem CID: 9849735
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.
2D Structure
Properties
C29H35NO8
Molecular Formula
525.60
Molecular Weight
g/mol
525.2363
Exact Mass
Da
1.7
XLogP
Drug-like (Lipinski: < 5)
119
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
9
H-Bond Acceptors
1200
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C(=CN(CC=C)CC=C)C4=C(C3=O)O)COC)C)CIsomeric SMILES
SMILES: CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)/C(=C/N(CC=C)CC=C)/C4=C(C3=O)O)COC)C)CSynonyms(20)
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((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] acetate
Data from PubChem (NCBI)
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