RapaLink-1

Ligand id: 9212

Name: RapaLink-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 35
Hydrogen bond donors 5
Rotatable bonds 46
Topological polar surface area 448.98
Molecular weight 1782.99
XLogP 2.73
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Synonyms
40-O-(2-((1-(32-(4-amino-3-(2-aminobenzo[d]oxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-27-oxo-3,6,9,12,15,18,21,24-octaoxa-28-azadotriacontyl)-1H-1,2,3-triazol-4-yl)methoxy)ethyl)-rapamycin
Database Links
PubChem CID 121231411
Search Google for chemical match using the InChIKey QDOGZMBPRITPMZ-LFEDRMHTSA-N
Search Google for chemicals with the same backbone QDOGZMBPRITPMZ
Search UniChem for chemical match using the InChIKey QDOGZMBPRITPMZ-LFEDRMHTSA-N
Search UniChem for chemicals with the same backbone QDOGZMBPRITPMZ
Comments
RapaLink-1 is a new-generation bivalent (bitopic) mTOR inhibitor, comprising a rapamycin-FRB-binding element (sirolimus, a.k.a. rapamycin) linked to an ATP binding site competitive TORKi (INK-128, a.k.a. MLN0128) via a PEG linker [1]. RapaLink-1 is able to overcome resistance to TORKis of mutant mTOR proteins in vitro, inhibiting proliferation MCF-7 cells at levels comparable to rapamycin or a combination of rapamycin and MLN0128.