TAK1-IN-4 (Compound 14) is a TAK1 inhibitor.

Physicochemical Properties

Molecular Formula	C18H17N3O3
Molecular Weight	323.345884084702
Exact Mass	323.126
CAS #	1570374-32-1
PubChem CID	137796976
Appearance	Off-white to light yellow solid powder
LogP	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	24
Complexity	470
Defined Atom Stereocenter Count	0
SMILES	O=C(C1C=CC=C(C(=O)O)C=1)NC1=NC2C=CC=CC=2N1CCC
InChi Key	OWYWEJQTFNMMSF-UHFFFAOYSA-N
InChi Code	InChI=1S/C18H17N3O3/c1-2-10-21-15-9-4-3-8-14(15)19-18(21)20-16(22)12-6-5-7-13(11-12)17(23)24/h3-9,11H,2,10H2,1H3,(H,23,24)(H,19,20,22)
Chemical Name	3-[(1-propylbenzimidazol-2-yl)carbamoyl]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 Note: This product requires protection from light (avoid light exposure) during transportation and storage.
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

References

[1]. Novel inhibitors of transforming growth factor kinase and methods of use thereof. Patent US20180105500A1.

Solubility Data

Solubility (In Vitro)

DMSO : ~83.33 mg/mL (~257.71 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (6.43 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	3.0926 mL	15.4631 mL	30.9262 mL
	5 mM	0.6185 mL	3.0926 mL	6.1852 mL
	10 mM	0.3093 mL	1.5463 mL	3.0926 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.