ASP-4058 - Moligand™, ≥99% , CAS No.952565-91-2

CAS: 952565-91-2 Cat. No.: A650710 분자식: C19H12F6N4O2 분자량: 442.31 PubChem CID: 16755143
주문 가능
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥99%
Synonyms
ASP-4058 free base | HY-111021 | 1H-Benzimidazole, 6-(5-(3-(trifluoromethyl)-4-((1S)-2,2,2-trifluoro-1-methylethoxy)phenyl)-1,2,4-oxadiazol-3-yl)- | DB11819 | 952565-91-2 (free base) | 01J7526K2Q | 5-(5-(3-(Trifluoromethyl)-4-(((2S)-1,1,1-trifluoropropan-
Storage
Protected from light,Store at -80°C
Shipped In
Dry ice packs + Cold packs
★
Size
USA
독일 (EU)*
Price
Qty
5mg
A650710-5mg
주문제작 · 8~12주
US$720.90
10mg
A650710-10mg
주문제작 · 8~12주
US$1,180.90
25mg
A650710-25mg
주문제작 · 8~12주
US$2,360.90
Enter a quantity for the sizes you want to add.
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Why this grade

Moligand™, ≥99% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Protected from light,Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

개요

ASP-4058 is a next-generation, selective and oral bioactive agonist for Sphingosine 1-Phosphate receptors 1 and 5 (S1P 1 and S1P 5 ) , ameliorates rodent experimental autoimmune encephalomyelitis with a favorable safety profile

In Vivo

ASP4058 (p.o., daily for 21 days) reduces the clinical score in a dose-dependent manner and the cumulative clinical score from day 0 to 21 dpi at 0.03, 0.1 and 0.3 mg/kg are 15.5±1.48, 9.50±2.17 and 1.17±1.17, respectively, while that of vehicle-treated group is 15.5±0.619 in rats. ASP4058 prevents decreases in body weight of EAE rats . ASP4058 (p.o., daily for day 12 to day 45) maintains the clinical score at a relatively low level and the cumulative clinical scores (18-45 dpi) among the groups treated with 0.1 and 0.3 mg/kg dosages are 6.90±2.85 and 5.60±2.21, respectively in mice. The ED50 values for ASP4058 is 0.063 mg/kg . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male Lewis rats with an induction of EAE . Dosage: 0.03, 0.1 or 0.3 mg/kg. Administration: Oral administration once daily for 21 days. Result: Reduced the clinical score in a dose-dependent manner and the cumulative clinical score. Animal Model: SJL mice immunized with PLP139-151 and boosted with pertussis toxin developed relapsing-remitting EAE . Dosage: 0.1 and 0.3 mg/kg Administration: Oral administration once daily from day 12 to day 45. Result: Maintained the clinical score at a relatively low level and the cumulative clinical scores (18-45 dpi).

Form:Solid

IC50& Target:S1P 1 and S1P 5

Specifications

동의어
ASP-4058 free base | HY-111021 | 1H-Benzimidazole, 6-(5-(3-(trifluoromethyl)-4-((1S)-2,2,2-trifluoro-1-methylethoxy)phenyl)-1,2,4-oxadiazol-3-yl)- | DB11819 | 952565-91-2 (free base) | 01J7526K2Q | 5-(5-(3-(Trifluoromethyl)-4-(((2S)-1,1,1-trifluoropropan-
사양 및 순도
Moligand™, ≥99%
생화학 및 생리적 메커니즘
ASP-4058 is a next-generation, selective and oral bioactive agonist for Sphingosine 1-Phosphate receptors 1 and 5 (S1P 1 and S1P 5 ) , ameliorates rodent experimental autoimmune encephalomyelitis with a favorable safety profile.
보관 조건
Protected from light,Store at -80°C
배송
Dry ice packs + Cold packs
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등급
Moligand™
작업 유형
AGONIST
순수함
≥99%
이름과 식별자
정식 스마일
CC(C(F)(F)F)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(C=C3)N=CN4)C(F)(F)F
IUPAC Name
3-(3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazole
InChIKey
NJNXCJPSMWKXHO-VIFPVBQESA-N
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
이성체 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
대체 CAS
952565-91-2
PubChem CID
16755143
MeSH 용어
5-(3-(trifluoromethyl)-4-(((2S)-1,1,1-trifluoropropan-2-yl)oxy)phenyl)-1,2,4-oxadiazol-3-yl)-1H-benzimidazole;ASP4058
분자량
442.31

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
분류Azoles
SubclassOxadiazoles
Intermediate Tree Nodes 1,2,4-oxadiazoles
Direct ParentPhenyloxadiazoles
Alternative Parents Trifluoromethylbenzenes  Benzimidazoles  Phenoxy compounds  Phenol ethers  Alkyl aryl ethers  Imidazoles  Heteroaromatic compounds  Oxacyclic compounds  Azacyclic compounds  Organopnictogen compounds  Organonitrogen compounds  Organofluorides  Hydrocarbon derivatives  Alkyl fluorides  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Phenyl-1,2,4-oxadiazole - Trifluoromethylbenzene - Benzimidazole - Phenol ether - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Imidazole - Heteroaromatic compound - Oxacycle - Azacycle - Ether - Organic oxygen compound - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
설명This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
External Descriptors Not available
3D 구조
상호 작용 화학 구조 모델





관련 대상(인간)
S1PR5 Tclin Sphingosine 1-phosphate receptor 5 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
S1PR4 Tclin Sphingosine 1-phosphate receptor 4 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
S1PR1 Tclin Sphingosine 1-phosphate receptor 1 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
S1PR3 Tclin Sphingosine 1-phosphate receptor 3 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
작용 메커니즘
인증서(CoA, COO, BSE/TSE 및 분석 차트)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
화학 및 물리적 특성
용해성DMSO : ≥ 50 mg/mL (113.04 mM)
분자량442.300 g/mol
XLogP35.400
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass442.086 Da
Monoisotopic Mass442.086 Da
Topological Polar Surface Area76.800 Ų
Heavy Atom Count31
Formal Charge0
Complexity621.000
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
솔루션 계산기
리뷰

고객 리뷰

자주 묻는 질문

How should this product be stored?
Store at ?80 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.
How is this product shipped?
This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 952565-91-2, the molecular formula is C19H12F6N4O2, and the molecular weight is 442.31 g/mol. InChIKey NJNXCJPSMWKXHO-VIFPVBQESA-N.

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