samotolisib   

GtoPdb Ligand ID: 8918

Synonyms: example 1 [US8440829] | LY-3023414 | LY3023414
Compound class: Synthetic organic
Comment: samotolisib (LY3023414) is a dual inhibitor of phosphoinositide 3-kinase α (PI3Kα) and the serine/threonine kinase mTOR ( mechanistic target of rapamycin) [1], with potential antineoplastic activity.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 82.17
Molecular weight 406.2
XLogP 1.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COC(Cn1c(=O)n(c2c1c1cc(ccc1nc2)c1cncc(c1)C(O)(C)C)C)C
Isomeric SMILES CO[C@H](Cn1c(=O)n(c2c1c1cc(ccc1nc2)c1cncc(c1)C(O)(C)C)C)C
InChI InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1
InChI Key ACCFLVVUVBJNGT-AWEZNQCLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
8-[5-(2-hydroxypropan-2-yl)pyridin-3-yl]-1-[(2S)-2-methoxypropyl]-3-methylimidazo[4,5-c]quinolin-2-one
International Nonproprietary Names
INN number INN
10889 samotolisib
Synonyms
example 1 [US8440829] | LY-3023414 | LY3023414
Comments
samotolisib (LY3023414) is a dual inhibitor of phosphoinositide 3-kinase α (PI3Kα) and the serine/threonine kinase mTOR ( mechanistic target of rapamycin) [1], with potential antineoplastic activity.
Database Links
CAS Registry No. 1386874-06-1 (source: PubChem)
GtoPdb PubChem SID 310264699
PubChem CID 57519748
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