compound 1 [PMID: 20005102]

Ligand id: 8181

Name: compound 1 [PMID: 20005102]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 105.75
Molecular weight 463.2
XLogP 4.78
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-(furan-3-yl)pyridin-3-yl}-3-methyl-2H-indazole
Database Links
ChEMBL Ligand CHEMBL593490
PubChem CID 46225540
RCSB PDB Ligand B99
Search Google for chemical match using the InChIKey XONRTPBYDAFIRW-NRFANRHFSA-N
Search Google for chemicals with the same backbone XONRTPBYDAFIRW
Search UniChem for chemical match using the InChIKey XONRTPBYDAFIRW-NRFANRHFSA-N
Search UniChem for chemicals with the same backbone XONRTPBYDAFIRW
Comments
Compound 1 was used as the starting molecular structure for the design and development of AKT (protein kinase B) inhibitors with improved drug-like properties and kinase selectivity [1].