C29 H35 F3 N2 O3
J8C
Drug-like
1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid
Description
Physiochemical properties
Bound structures
Interaction statistics
Ligand-specific databases
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Synonyms
BAF312, Baf312, BAF-312, Mayzent, Siponimod, NVP-BAF312-NX
Formula
Standard InChI
InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(1...Show more
Standard InChI Key
KIHYPELVXPAIDH-HNSNBQBZSA-N
SMILES
CCc1cc(ccc1CN2CC(C2)C(=O)O)/C(=N/OCc3ccc(c(c3)C(F)(F)F)C4CCC...Show more
Source OpenEye
Overall view, and highlighted
scaffolds and fragments ![help icon]()
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
This image gallery displays several views of the ligand structure:
- Basic Structural Representation: Shows the overall structure of the ligand.
- Detailed Structural Representation: Highlights individual atoms within the ligand.
- Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
- Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.
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