TAK-615 - ≥99% , CAS No.1664335-55-0

CAS: 1664335-55-0 Cat. No.: T650935 分子式: C₂₅H₂₂FNO₄ 分子量: 419.44 PubChem CID: 90659729

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

TAK-615 is a negative allosteric modulator (NAM) of the LPA1 receptor for the research of pulmonary fibrosis. TAK-615 binds the LPA1 receptor with high affinity ( K d high affinity of 1.7 nM and K d low affinity of 14.5 nM)

In Vitro

TAK-615 specifically binds to membranes expressing the human LPA1 receptor with estimated Kd high affinity (KdHi) of 1.7±0.5 nM and K d low affinity (KdLo) of 14.5±12.1 nM. TAK-615 is only able to partially inhibit the LPA response (~ 40% at 10 µM with an IC 50 of 23±13 nM in β-arrestin assay; 60% at 10 µM, IC 50 of 91±30 nM in calcium mobilisation assay). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:LPA1 Receptor 1.7-14.5 nM (Kd)

Specifications

仕様と純度

≥99%

生化学的・生理学的メカニズム

TAK-615 is a negative allosteric modulator (NAM) of the LPA1 receptor for the research of pulmonary fibrosis. TAK-615 binds the LPA1 receptor with high affinity ( K d high affinity of 1.7 nM and K d low affinity of 14.5 nM).

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

名前と識別子

• カノニカル・スマイル: C1CC1CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4F
• IUPAC Name: 4-[[cyclopropylmethyl-[4-(2-fluorophenoxy)benzoyl]amino]methyl]benzoic acid
• InChIKey: LEZVXIZCJXKBJY-UHFFFAOYSA-N
• INCHI: 1S/C25H22FNO4/c26-22-3-1-2-4-23(22)31-21-13-11-19(12-14-21)24(28)27(15-17-5-6-17)16-18-7-9-20(10-8-18)25(29)30/h1-4,7-14,17H,5-6,15-16H2,(H,29,30)
• 異性体SMILES: C1CC1CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4F
• PubChem CID: 90659729
• MeSH用語: 4-(((cyclopropylmethyl)(4-(2-fluorophenoxy)benzoyl)amino)methyl)benzoic acid;TAK-615
• 分子量: 419.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzoic acids Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzamide - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Tertiary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

関連ターゲット（人間）

LPAR1 Tchem Lysophosphatidic acid receptor 1 (1 Activities)

Discover Target: LPAR1

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

LPAR5 Tchem Lysophosphatidic acid receptor 5 (1 Activities)

Discover Target: LPAR5

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

LPAR1 Tchem Lysophosphatidic acid receptor Edg-2 (779 Activities)

Discover Target: LPAR1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 125 mg/mL (298.02 mM; Need ultrasonic)
• 分子量: 419.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 419.153 Da
• Monoisotopic Mass: 419.153 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 609.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥99% 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 1664335-55-0, the molecular formula is C25H22FNO4, and the molecular weight is 419.44 g/mol. InChIKey LEZVXIZCJXKBJY-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.