apitolisib

Ligand id: 7888

Name: apitolisib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 162.07
Molecular weight 498.22
XLogP -1
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
International Nonproprietary Names
INN number INN
9644 apitolisib
Synonyms
GDC-0980 | GDC0980 | RG-7422 | RG7422
Database Links
CAS Registry No. 1032754-93-0
ChEMBL Ligand CHEMBL1922094
PubChem CID 25254071
RCSB PDB Ligand 980
Search Google for chemical match using the InChIKey YOVVNQKCSKSHKT-HNNXBMFYSA-N
Search Google for chemicals with the same backbone YOVVNQKCSKSHKT
Search PubMed clinical trials apitolisib
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Search UniChem for chemical match using the InChIKey YOVVNQKCSKSHKT-HNNXBMFYSA-N
Search UniChem for chemicals with the same backbone YOVVNQKCSKSHKT
SynPHARM 80759 (in complex with phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma)
Comments
Apitolisib is a dual PI3K/mTOR inhibitor. Its discovery is described in [5], where it is compound 2 (GDC-0980).