ASP-4058 (hydrochloride)

CAT: 0804-HY-111021A-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-111021A-01Size:5 mg

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Description

ASP-4058 hydrochloride is a next-generation, selective and orally active 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

952510-14-4

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-hydrochloride.html

Purity

99.71

Solubility

DMSO : 200 mg/mL (ultrasonic) |H2O : < 0.1 mg/mL (ultrasonic; warming; heat to 60°C)

Smiles

C[C@H](OC1=CC=C(C2=NC(C3=CC=C4N=CNC4=C3)=NO2)C=C1C(F)(F)F)C(F)(F)F.[H]Cl

Molecular Formula

C19H13ClF6N4O2

Molecular Weight

478.78

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, sealed storage, away from moisture and light)

Scientific Category

Reference compound1

Clinical Information

Phase 1

Chemical Information

Asp-4058 hydrochloride

CAS Number	952510-14-4
PubChem CID	16755142
IUPAC Name	3-(3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazole;hydrochloride
Molecular Formula	C19H13ClF6N4O2
Molecular Weight	478.8
Topological Polar Surface Area	76.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Heavy Atom Count	32
Formal Charge	0
Complexity	621

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.Cl

InChI

InChI=1S/C19H12F6N4O2.ClH/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);1H/t9-;/m0./s1

InChIKey

KRUYZACYZSOZCV-FVGYRXGTSA-N

Chemical Structure

2D Structure

CAS: 952510-14-4

CID: 16755142

Formula: C19H13ClF6N4O2

MW: 478.8

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	478.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	478.0631223
Monoisotopic Mass	478.0631223
Topological Polar Surface Area	76.8 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	621
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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HY-P5029	Cyclo (Asp-Asp)
HY-179478	Fmoc-Asp (OMpe) -Asp (OMpe) -OH
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MBS5805815	ASP-4058 hydrochloride
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sc-285894A	H-D-Asp (tBu) -OtBu Hydrochloride
FA110460-01	H-Asp-Pro-Gln-Phe-Tyr-OH hydrochloride salt
CNB56591-01	ASP 4058
BA5467-1	ASP-4058
A19575-25	ASP-4058 25mg
A19575-100	ASP-4058 100mg
A19575-50	ASP-4058 50mg

ASP-4058 (hydrochloride)

Chemical Information

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