ASP4058

Ligand id: 9569

Name: ASP4058

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 76.83
Molecular weight 442.09
XLogP 6.12
No. Lipinski's rules broken 1

Molecular properties generated using the CDK
Classification
Compound class Synthetic organic
IUPAC Name
5-(5-(3-(Trifluoromethyl)-4-(((2S)-1,1,1-trifluoropropan-2-yl)oxy)phenyl)-1,2,4-oxadiazol-3-yl)-1H-benzimidazole
Synonyms
ASP-4058
Comments
ASP4058 is an orally active, next-generation sphingosine 1-phosphate (S1P) receptor agonist that shows selectivity for S1P1 and S1P5 over other S1P receptors in vitro [4]. Most likely used as the hydrochloride salt (PubChem CID 16755142). Compare this with the non-selective S1P agonist fingolimod, which was the first oral drug to be approved for relapsing forms of MS.
Studies in animal models suggests that ASP4058 may also be beneficial in ameliorating the chronic arterial wall inflammation observed as underlying intracranial aneurysm (IA) [3].
Database Links
GtoPdb PubChem SID 336446955
PubChem CID 16755143
Search Google for chemical match using the InChIKey NJNXCJPSMWKXHO-VIFPVBQESA-N
Search Google for chemicals with the same backbone NJNXCJPSMWKXHO
Search UniChem for chemical match using the InChIKey NJNXCJPSMWKXHO-VIFPVBQESA-N
Search UniChem for chemicals with the same backbone NJNXCJPSMWKXHO