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
Comments
Compound 45 is the highest affinity ligand identified in three series of forskolin analogues synthesised to assess SAR for adenylyl cyclase isoforms [1].
Database Links
ChEMBL Ligand CHEMBL328689
GtoPdb PubChem SID 252827467
PubChem CID 10745417
Search Google for chemical match using the InChIKey PSLUFJFHTBIXMW-WYEYVKMPSA-N
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