ML198 - ≥98% , CAS No.1380716-06-2

CAS: 1380716-06-2 Cat. No.: M412965 Formula: C₁₇H₁₄N₄O Molecular Weight: 290.32 EC Number: 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

Overview

Information

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

Specifications

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

504770847

Pubchem Sid Url

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

Canonical Smiles

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)

Isomeric SMILES

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

Molecular Weight

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
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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

Frequently Asked Questions

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.