ML198 - ≥98% , CAS No.1380716-06-2

CAS: 1380716-06-2 Cat. No.: M412965 분자식: C₁₇H₁₄N₄O 분자량: 290.32 EC 번호: 849-357-1

GRADE & PURITY ≥98%

Synonyms

HY-117861 | F90275 | N-(4-ethynylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide | NCGC00188758-02 | HVZPJBKUFRREQC-UHFFFAOYSA-N | AC-36655 | AKOS027470058 | ML198 | MS-24141 | EX-A4786 | SCHEMBL9904601 | EN300-191509 | NCGC00188758-01 | Z1888

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

ML198 is an activator and non-inhibitory chaperone of glucocerebrosidase (GCase).

Specifications

동의어

HY-117861 | F90275 | N-(4-ethynylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide | NCGC00188758-02 | HVZPJBKUFRREQC-UHFFFAOYSA-N | AC-36655 | AKOS027470058 | ML198 | MS-24141 | EX-A4786 | SCHEMBL9904601 | EN300-191509 | NCGC00188758-01 | Z1888

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

ML198 is an activator and non-inhibitory chaperone of glucocerebrosidase (GCase).

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

Pubchem Sid

504770847

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770847

정식 스마일

CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC=C(C=C3)C#C)C

IUPAC Name

N-(4-ethynylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

InChIKey

HVZPJBKUFRREQC-UHFFFAOYSA-N

INCHI

1S/C17H14N4O/c1-4-13-5-7-14(8-6-13)20-17(22)15-10-18-21-12(3)9-11(2)19-16(15)21/h1,5-10H,2-3H3,(H,20,22)

이성체 SMILES

CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC=C(C=C3)C#C)C

분자량

290.32

Reaxy-Rn

22611936

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22611936&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Pyrimidinecarboxamides Pyrazolo[1,5-a]pyrimidines Pyrazole-4-carboxamides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Acetylides Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Pyrazolopyrimidine - Pyrimidinecarboxamide - Pyrazolo[1,5-a]pyrimidine - Pyrazole-4-carboxamide - Pyrimidine - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Acetylide - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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)

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

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

Caco-2 (12174 Activities)

Explore this target

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

관련 대상(비인간)

Brain (1 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 290.320 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 290.117 Da
• Monoisotopic Mass: 290.117 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 463.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1380716-06-2, the molecular formula is C17H14N4O, and the molecular weight is 290.32 g/mol. InChIKey HVZPJBKUFRREQC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.