compound 45 [PMID: 8709105]

Ligand id: 8809

Name: compound 45 [PMID: 8709105]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 144.28
Molecular weight 558.29
XLogP 3.43
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-pyridin-2-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
Database Links
ChEMBL Ligand CHEMBL328689
PubChem CID 10745417
Search Google for chemical match using the InChIKey PSLUFJFHTBIXMW-WYEYVKMPSA-N
Search Google for chemicals with the same backbone PSLUFJFHTBIXMW
Search UniChem for chemical match using the InChIKey PSLUFJFHTBIXMW-WYEYVKMPSA-N
Search UniChem for chemicals with the same backbone PSLUFJFHTBIXMW
Comments
Compound 45 is the highest affinity ligand identified in three series of forskolin analogues synthesised to assess SAR for adenylyl cyclase isoforms [1].