BI-639667 (BI639667) is a novel and potent azaindazole-based antagonist of CCR1 ( IC50 = 1.8 nM in Ca2+ flux assay) with anti-inflammatory activity.

Physicochemical Properties

Molecular Formula	C22H18FN5O3S
Molecular Weight	451.473426342011
Exact Mass	451.111
CAS #	1295298-26-8
PubChem CID	52916803
Appearance	White to off-white solid powder
LogP	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	32
Complexity	809
Defined Atom Stereocenter Count	0
SMILES	S(C)(C1C=C(C=CN=1)C1(CC1)NC(C1C=NC=C2C=1C=NN2C1C=CC(=CC=1)F)=O)(=O)=O
InChi Key	PXQATVYJKMMHAU-UHFFFAOYSA-N
InChi Code	InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29)
Chemical Name	1-(4-Fluorophenyl)-N-(1-(2-(methylsulfonyl)pyridin-4-yl)cyclopropyl)-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
Synonyms	BI639667 BI-639667 BI 639667
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

References

[1]. Identification of novel azaindazole CCR1 antagonist clinical candidates. Bioorg Med Chem Lett. 2019 Feb 1;29(3):441-448.

Solubility Data

Solubility (In Vitro)

DMSO : ~10 mg/mL (~22.15 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1 mg/mL (2.21 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% 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 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 1 mg/mL (2.21 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 10.0 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 3: ≥ 1 mg/mL (2.21 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 10.0 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	2.2150 mL	11.0749 mL	22.1499 mL
	5 mM	0.4430 mL	2.2150 mL	4.4300 mL
	10 mM	0.2215 mL	1.1075 mL	2.2150 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.