compound 82 [PMID: 21332118]

Ligand id: 8805

Name: compound 82 [PMID: 21332118]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 137.67
Molecular weight 476.02
XLogP 3.7
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]pyridin-3-yl]-1,3-benzothiazol-2-yl]acetamide
Database Links
CAS Registry No. 1112980-86-5 (source: PubChem)
ChEMBL Ligand CHEMBL1615189
GtoPdb PubChem SID 252827463
PubChem CID 50990924
RCSB PDB Ligand QK0
Search Google for chemical match using the InChIKey YGBMCLDVRUGXOV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YGBMCLDVRUGXOV
Search UniChem for chemical match using the InChIKey YGBMCLDVRUGXOV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone YGBMCLDVRUGXOV
SynPHARM 82830 (in complex with mechanistic target of rapamycin)
82826 (in complex with phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma)
Comments
Compound 82 is reported as a pan inhibitor of type I PI3 kinases (PI3Kα/β/γ/δ), with dual activity as a mTOR inhibitor [1].