samotolisib   Click here for help

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.
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10889 samotolisib
Synonyms Click here for help
example 1 [US8440829] | LY-3023414 | LY3023414
Database Links Click here for help
CAS Registry No. 1386874-06-1 (source: PubChem)
GtoPdb PubChem SID 310264699
PubChem CID 57519748
Search Google for chemical match using the InChIKey ACCFLVVUVBJNGT-AWEZNQCLSA-N
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UniChem Compound Search for chemical match using the InChIKey ACCFLVVUVBJNGT-AWEZNQCLSA-N
UniChem Connectivity Search for chemical match using the InChIKey ACCFLVVUVBJNGT-AWEZNQCLSA-N