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ASP-4058

CAT: 0804-HY-111021-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-111021-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ASP-4058 is a next-generation, selective and oral bioactive agonist for Sphingosine 1-Phosphate receptors 1 and 5 (S1P1 and S1P5), ameliorates rodent experimental autoimmune encephalomyelitis with a favorable safety profile[1].
CAS Number
952565-91-2
UNSPSC
12352005
Target
LPL Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ASP-4058.html
Purity
99.54
Solubility
DMSO : ≥ 50 mg/mL
Smiles
C[C@H](OC1=CC=C(C2=NC(C3=CC=C4N=CNC4=C3)=NO2)C=C1C(F)(F)F)C(F)(F)F
Molecular Formula
C19H12F6N4O2
Molecular Weight
442.31
References & Citations
[1]Rie Yamamoto, et al. ASP4058, a Novel Agonist for Sphingosine 1-Phosphate Receptors 1 and 5, Ameliorates Rodent Experimental Autoimmune Encephalomyelitis with a Favorable Safety Profile. PLoS One. 2014 Oct 27;9 (10) :e110819.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
Phase 1

Chemical Information

Asp-4058

ASP4058 has been used in trials studying Food Effect of ASP4058 and Pharmacokinetics of ASP4058.

CAS Number952565-91-2
PubChem CID16755143
IUPAC Name3-(3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazole
Molecular FormulaC19H12F6N4O2
Molecular Weight442.3
XLogP5.4
Topological Polar Surface Area76.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity621
SMILES
C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(C=C3)N=CN4)C(F)(F)F
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
InChIKey
NJNXCJPSMWKXHO-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of Asp-4058
CAS: 952565-91-2
CID: 16755143
Formula: C19H12F6N4O2
MW: 442.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.3
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass442.08644461
Monoisotopic Mass442.08644461
Topological Polar Surface Area76.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity621
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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