Compound: Sapanisertib
SMILES: o1c(nc2c1ccc(c2)-c3nn(C(C)C)c4c3c(ncn4)N)N
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Synonyms: Sapanisertib, 1224844-38-5, MLN0128, INK-128, INK128, INK 128, MLN-0128, TAK-228, 3-(2-Amino-5-benzoxazolyl)-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, JGH0DF1U03, CB-228, 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, DTXSID401022538, 2-Benzoxazolamine, 5-(4-amino-1-(1-methylethyl)-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-, 3-(2-Amino-1,3-benzoxazol-5-yl)-1-isopropyl-1H-pyrazolo(3,4-d)pyrimidin-4-amine, sapanisertibum, 3-(2-Amino-5-benzoxazolyl)-1-(1-methylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine, 5-(4-amino-1-propan-2-ylpyrazolo(3,4-d)pyrimidin-3-yl)-1,3-benzoxazol-2-amine, RefChem:58086, DTXCID201507223, 5-(4-amino-1-(propan-2-yl)-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-1,3-benzoxazol-2-amine, 5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzo[d]oxazol-2-amine, INK 128 (MLN0128), Sapanisertib (MLN0128), MFCD22124893, 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(2-amino-5-benzoxazolyl)-1-(1-methylethyl)-, 5-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]-pyrimidin-3-yl)benzo[d]oxazol-2-amine, 3-(2-aminobenzo[d]oxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, 5-(4-amino-1-isopropyl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, INK 128; MLN 0128; Sapanisertib, Sapanisertib [INN], UNII-JGH0DF1U03, 1H-PYRAZOLO(3,4-D)PYRIMIDIN-4-AMINE, 3-(2-AMINO-5-BENZOXAZOLYL)-1-(1-METHYLETHYL)-, Sapanisertib (USAN/INN), Sapanisertib [USAN:INN], SAPANISERTIB [USAN], INK-128(Sapanisertib)?, MLS006011012, SAPANISERTIB [WHO-DD], GTPL7933, orb1307349, SCHEMBL7902875, CHEMBL3545097, SCHEMBL29351459, CHEBI:91450, EX-A951, BDBM315477, GLXC-90200, HMS3656H12, HMS3672C21, INK-128;Sapanisertib;MLN0128, INK-0128, NSC764658, NSC768435, NSC780880, s2811, AKOS025149512, US10172858, Table 1.1, CCG-265002, CS-0557, DB11836, NSC-764658, NSC-768435, NSC-780880, SB16566, SDCCGSBI-0646935.P002, US10172858, Table 1.22, NCGC00346654-01, NCGC00346654-10, AC-26848, AS-16294, BS170924, HY-13328, SMR004702810, SY122459, DB-293450, NS00072976, SW220210-1, D11183, Sapanisertib (NK128; MLN0128; TAK228), INK-128,CAS:1224844-38-5, BRD-K59317601-001-05-5, Q27078072, 3-(2-Amino-1,3-benzoxazol-5-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, FE5
Theoretical properties:
molecular_formula: C15H15N7O
molecular_weight: 309.33 g/mol
exact_mass: 309.13380813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 122 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Sapanisertib is a 1,3-benzoxazole substituted by amino and 4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl groups at positions 2 and 5, respectively. It is a ATP-competitive inhibitor of mTORC1 and mTORC2 that exhibits antineoplastic activity. It has a role as an antineoplastic agent, an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an apoptosis inducer. It is an aromatic amine, a pyrazolopyrimidine, a primary amino compound and a member of 1,3-benzoxazoles.
chebi: A 1,3-benzoxazole substituted by amino and 4-amino-1-(propan-2-yl)-1<em>H</em>-pyrazolo[3,4-<em>d</em>]pyrimidin-3-yl groups at positions 2 and 5, respectively. It is a ATP-competitive inhibitor of mTORC1 and mTORC2 that exhibits antineoplastic activity.
chembl: SAPANISERTIB is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Sapanisertib (also known as MLN0128, INK128 and TAK-228) is an experimental small molecule inhibitor of mTOR which is administered orally. It targets both mTORC1 and mTORC2.
Developed by Millennium Pharmaceuticals, and is in phase II clinical trials for breast cancer, endometrial cancer, glioblastoma, renal cell carcinoma, and thyroid cancer. The drug has been well tolerated by patients with advanced solid tumours in Phase I trials.