ASP4058   Click here for help

GtoPdb Ligand ID: 9569

Synonyms: ASP-4058
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 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].
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2D Structure
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Physico-chemical Properties
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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
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Canonical SMILES CC(C(F)(F)F)Oc1ccc(cc1C(F)(F)F)c1onc(n1)c1ccc2c(c1)nc[nH]2
Isomeric SMILES C[C@@H](C(F)(F)F)Oc1ccc(cc1C(F)(F)F)c1onc(n1)c1ccc2c(c1)nc[nH]2
InChI InChI=1S/C19H12F6N4O2/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13/h2-9H,1H3,(H,26,27)/t9-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand ASP4058
Other databases
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
UniChem Compound Search for chemical match using the InChIKey NJNXCJPSMWKXHO-VIFPVBQESA-N
UniChem Connectivity Search for chemical match using the InChIKey NJNXCJPSMWKXHO-VIFPVBQESA-N