YM-254890

Ligand id: 9335

Name: YM-254890

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 22
Hydrogen bond donors 5
Rotatable bonds 15
Topological polar surface area 285.69
Molecular weight 959.49
XLogP 3.89
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-18-(phenylmethyl)-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] (2S,3R)-2-acetamido-3-hydroxy-4-methylpentanoate
Synonyms
YM254890
Database Links
PubChem CID 9919454
Search Google for chemical match using the InChIKey QVYLWCAYZGFGNF-WBWCVGBTSA-N
Search Google for chemicals with the same backbone QVYLWCAYZGFGNF
Search UniChem for chemical match using the InChIKey QVYLWCAYZGFGNF-WBWCVGBTSA-N
Search UniChem for chemicals with the same backbone QVYLWCAYZGFGNF
Comments
The natural product YM-254890 from Chromobacterium sp. QS3666 is a selective inhibitor of Gq signalling. The first total synthesis of this and analogues with SAR are reported [1]. Note that PubChem substances with assay results are indexed in the Nature Chemistry article. An earlier PDB entry 3AH8 shows a bovine G-protein complex with YM-254890.