TAK-615 is a NAM (negative allosteric modulator) of the LPA1 receptor used to study pulmonary fibrosis. TAK-615 binds to the LPA1 receptor with high affinity (Kd high affinity 1.7 nM, Kd low affinity 14.5 nM).

Physicochemical Properties

Molecular Formula	C25H22FNO4
Molecular Weight	419.444890499115
Exact Mass	419.153
CAS #	1664335-55-0
PubChem CID	90659729
Appearance	White to off-white solid powder
LogP	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	31
Complexity	609
Defined Atom Stereocenter Count	0
SMILES	FC1C=CC=CC=1OC1C=CC(=CC=1)C(N(CC1C=CC(C(=O)O)=CC=1)CC1CC1)=O
InChi Key	LEZVXIZCJXKBJY-UHFFFAOYSA-N
InChi Code	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)
Chemical Name	4-[[cyclopropylmethyl-[4-(2-fluorophenoxy)benzoyl]amino]methyl]benzoic acid
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Targets	LPA1 Receptor 1.7-14.5 nM (Kd)
ln Vitro	TAK-615 has a specific binding affinity of 1.7±0.5 nM for human LPA1 receptor-expressing membranes and 14.5±12.1 nM for Kd low affinity (KdLo) receptors[1]. Only about 40% of the LPA response can be inhibited by TAK-615 at 10 µM, with an IC50 of 23±13 nM in the β-arrestin assay, and 60% at 10 µM, with an IC50 of 91±30 nM in the calcium mobilization assay [1].
References	[1]. Identification of Compounds Acting as Negative Allosteric Modulators of the LPA 1 Receptor. Eur J Pharmacol. 2018 Aug 15;833:8-15.

Solubility Data

Solubility (In Vitro)

DMSO: 125 mg/mL (298.02 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.96 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (4.96 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.3841 mL	11.9207 mL	23.8413 mL
	5 mM	0.4768 mL	2.3841 mL	4.7683 mL
	10 mM	0.2384 mL	1.1921 mL	2.3841 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.