Compound: dactolisib
SMILES: O=c1n(-c2ccc(C(C#N)(C)C)cc2)c3c4c(ccc(c4)-c5cnc6ccccc6c5)ncc3n1C
InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Synonyms: dactolisib, 915019-65-7, NVP-BEZ235, BEZ235, NVP-BEZ 235, BEZ-235, 2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile, BEZ 235, NVPBEZ235, NVP-BEZ-235, NVP BEZ235, RTB101, RTB-101, RUJ6Z9Y0DT, NSC-751249, CHEBI:71952, DTXSID10238599, 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile, 2-methyl-2-(4-(3-methyl-2-oxo-8-quinolin-3-yl-2,3-dihydro-1h-imidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile, 2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile, 2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile, Benzeneacetonitrile, 4-(2,3-dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo(4,5-c)quinolin-1-yl)-alpha,alpha-dimethyl-, dactolisibum, 2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile, 2-methyl-2-(4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile, 2-Methyl-2-(4-{3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl}phenyl)propanenitrile, RefChem:585151, DTXCID10161090, BEZ235 (NVP-BEZ235, Dactolisib), MFCD10565944, 2-Methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-yl-2,3-dihydro-imidazo[4,5-c]quinolin-1-yl)-phenyl]-propionitrile, S1009, BEZ235 (NVP-BEZ235), 2-methyl-2-[4-[3-methyl-2-oxo-8-(3-quinolyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile, Dactolisib [USAN], C30H23N5O, Dactolisib [USAN:INN], UNII-RUJ6Z9Y0DT, 915019-65-7 (free base), Kinome_2911, CT-BEZ, Dactolisib (BEZ235), DACTOLISIB [INN], Dactolisib (USAN/INN), Nvp-bez235, free base, mTOR Inhibitor, BEZ235, DACTOLISIB [WHO-DD], NVP BEZ 235, NVP-BEZ235?, SCHEMBL143623, GTPL7950, orb1305985, CHEMBL1879463, SCHEMBL29370906, SCHEMBL30186162, BDBM92862, EX-A404, GLXC-90227, HMS3244G21, HMS3244G22, HMS3244H21, HMS3672E19, IVB20674, EBC-13190, NSC751249, NSC755807, NSC800085, SBB084062, AKOS005217097, CCG-207981, CS-0080, DB11651, ES-0038, FD26487, NSC 751249, NSC-755807, NSC-800085, PB26555, SDCCGSBI-0646961.P003, Dactolisib (BEZ235, NVP-BEZ235), NCGC00187481-01, NCGC00187481-02, NCGC00187481-04, NCGC00187481-05, NCGC00187481-06, NCGC00187481-11, NCGC00187481-15, 2-(4-(2,3-dihydro-3-methyl-2-oxo-8-(quinolin-3-yl)imidazo[4,5-c]quinolin-1-yl)phenyl)-2-methylpropanenitrile, 2-Methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile., 2-METHYL-2-{4-[3-METHYL-2-OXO-8-(QUINOLIN-3-YL)-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-1-YL]PHENYL}PROPANENITRILE, AC-25486, HY-50673, NS00071714, EN300-60135, D10552, Q4835503, BRD-K12184916-001-01-4, BRD-K12184916-001-15-4, BRD-K12184916-001-19-6, Z329731510, 1028385-31-0, 2-Methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-imidazo[4,5-c]quinolin-1-yl)phenyl)propionitrile, 2-methyl-2-[4-(3-methyl-2-oxo-8-(3-quinolyl)(4-imidazolino[4,5-c]quinolinyl))p henyl]propanenitrile, 2-Methyl-2-[4-[3-met hyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile, 4-[2,3-Dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo[4, 5-c]quinolin-1-yl]-.alpha.,.alpha.-dimethylbenzeneacetonitrile, 4-[2,3-Dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo[4,5-c]quinolin-1-yl]-?,?-dimethyl-benzeneacetonitrile
Theoretical properties:
molecular_formula: C30H23N5O
molecular_weight: 469.5 g/mol
exact_mass: 469.19026037 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 36
topological_polar_surface_area: 73.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
{"pubchem": "Dactolisib is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an antineoplastic agent, an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and a mTOR inhibitor. It is a nitrile, a member of quinolines, a ring assembly, an imidazoquinoline and a member of ureas.", "chebi": "An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1<em>H</em>-imidazo[4,5-<em>c</em>]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment.", "chembl": "DACTOLISIB is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.", "wikipedia": "Dactolisib (codenamed NVP-BEZ235 and BEZ-235, also known as  RTB101) is an imidazoquinoline derivative acting as a PI3K inhibitor. It also inhibits mTOR. It is being investigated as a possible cancer treatment.\nIt has been shown to be toxic to Waldenstr\u00f6m's macroglobulinemia cells.\nIt was the first PI3K inhibitor to enter clinical trials, in 2006.\nA phase IB/II clinical trial for locally advanced or metastatic HER2 negative breast cancer has completed.\nA phase II clinical trial for advanced pancreatic neuroendocrine tumors (pNET) had initially reported results, but was later terminated because insufficient normal tissue tolerance to the drug.\nA phase I clinical trial of BEZ235 in patients with advanced renal cell carcinoma had to be terminated prematurely due to toxicity and a lack of clinical efficacy .\nAnother Phase Ib study on patients with various solid cancers found severe normal tissue toxicity as well when BEZ235/Dactolisib was administered in combination with the mTOR inhibitor Everolimus. The authors concluded that the combination of both drugs demonstrated limited efficacy and tolerance. BEZ235 systemic exposure increased in a dose-proportional manner while oral bioavailability was quite low, which may be related to gastrointestinal-specific toxicity .\nA phase I study of BEZ-235 to treat acute lymphoid leukaemia was initiated in 2012, but no results were published since then.\nA phase 2a randomized, placebo-controlled clinical trial published in 2018 showed that everolimus in combination with dactolisib decreased the rate of reported infections in an elderly population."}