ASP 2535 - Moligand™, ≥95% , Inhibitor of GlyT1, CAS No.374886-51-8, Inhibitor of GlyT1

CAS: 374886-51-8 Cat. No.: A275113 분자식: C₂₂H₁₈N₆O 분자량: 382.42

GRADE & PURITY Moligand™, ≥95%

Synonyms

4-[3-(1-Methylethyl)-5-(6-phenyl-3-pyridinyl)-4H-1,2,4-triazol-4-yl]-2,1,3-benzoxadiazole

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

ASP2535 is a potent, selective, brain permeable and centrally-active glycine transporter-1 (GlyT1) inhibitor.ASP2535 can improve cognitive impairment in animal models of schizophrenia and Alzheimer's disease.

Specifications

동의어

4-[3-(1-Methylethyl)-5-(6-phenyl-3-pyridinyl)-4H-1,2,4-triazol-4-yl]-2,1,3-benzoxadiazole

사양 및 순도

Moligand™, ≥95%

생화학 및 생리적 메커니즘

In vitro：ASP2535 potently inhibits rat GlyT1 (IC50=92 nM) with 50-fold selectivity over rat glycine transporter-2 (GlyT2) in vitro； In vivo：ASP2535 (1-3 mg/kg, p.o.) improves the PCP-induced deficit in prepulse inhibition in rats[1]. ASP2535 (0.3-3 mg/kg;

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of GlyT1

순수함

≥95%

이름과 식별자

• 정식 스마일: CC(C)C1=NN=C(N1C2=CC=CC3=NON=C32)C4=CN=C(C=C4)C5=CC=CC=C5
• IUPAC Name: 4-[3-(6-phenylpyridin-3-yl)-5-propan-2-yl-1,2,4-triazol-4-yl]-2,1,3-benzoxadiazole
• InChIKey: FQGLDGKVKDPVLO-UHFFFAOYSA-N
• INCHI: 1S/C22H18N6O/c1-14(2)21-24-25-22(28(21)19-10-6-9-18-20(19)27-29-26-18)16-11-12-17(23-13-16)15-7-4-3-5-8-15/h3-14H,1-2H3
• 이성체 SMILES: CC(C)C1=NN=C(N1C2=CC=CC3=NON=C32)C4=CN=C(C=C4)C5=CC=CC=C5
• 분자량: 382.42
• Reaxy-Rn: 14169852
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14169852&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyridyl-1,2,4-triazoles Phenyl-1,2,4-triazoles Benzoxadiazoles Benzene and substituted derivatives Heteroaromatic compounds Furazans Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Pyridyl-1,2,4-triazole - Pyridyltriazole - Phenyl-1,2,4-triazole - Phenyltriazole - Benzoxadiazole - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Furazan - Oxadiazole - 1,2,4-triazole - Triazole - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

SLC6A9 Tchem Sodium- and chloride-dependent glycine transporter 1 (0 Activities)

Discover Target: SLC6A9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO to 75 mM and ethanol to 75 mM
• 분자량: 382.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 382.154 Da
• Monoisotopic Mass: 382.154 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 541.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1