TAK-615 - ≥99% , CAS No.1664335-55-0

CAS: 1664335-55-0 Cat. No.: T650935 Molecular Weight: 419.44 PubChem CID: 90659729

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

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).

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

≥99%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric 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 Entry Terms: 4-(((cyclopropylmethyl)(4-(2-fluorophenoxy)benzoyl)amino)methyl)benzoic acid;TAK-615
• Molecular Weight: 419.44

Taxonomic Classification

Taxonomy Tree

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

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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (298.02 mM; Need ultrasonic)
• Molecular Weight: 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