BI-6901 (BI6901) is a novel and potent inhibitor of CCR10 with anti-inflammatory activity. It inhibits CCR10 with Aequorin Ca2+ flux pIC50 of 9.0.

Physicochemical Properties

Molecular Formula	C23H27N5O3S
Molecular Weight	453.557183504105
Exact Mass	453.183
CAS #	2040401-92-9
Related CAS #	2040401-92-9; 1191030-85-9 (recamic);
PubChem CID	131801164
Appearance	White to off-white solid powder
LogP	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	32
Complexity	811
Defined Atom Stereocenter Count	1
SMILES	S(C1=CC=CC2=C1C=CN2)(N[C@H](CCN1C=CC=C1C#N)C(N1CCC(C)CC1)=O)(=O)=O
InChi Key	BRJXJOWXAFLRTE-OAQYLSRUSA-N
InChi Code	InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1
Chemical Name	N-[(2R)-4-(2-Cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
Synonyms	eut22BI6901 eut-22BI 6901 eut 22BI-6901
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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture.
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

ln Vivo	In sensitized mice, BI-6901 (ip; 100 mg/kg; bid.) simulates an anti-inflammatory response to DNFB-stimulated ear edema. In the same model, the illness levels shown with BI-6901 matched the therapeutic levels (60–85%) seen with anti-CCL27 antibodies [1].
Animal Protocol	Animal/Disease Models: DNFB model of contact hypersensitivity in Balb-C mice. Doses: 100 mg/kg Route of Administration: intraperitoneal (ip) injection Experimental Results: It has an inhibitory effect on the inflammatory response stimulated by DNFB in sensitized Balb-c mice.
References	[1]. N-Arylsulfonyl-α-amino carboxamides are potent and selective inhibitors of the chemokine receptor CCR10 that show efficacy in the murine DNFB model of contact hypersensitivity. Bioorg Med Chem Lett. 2016 Nov 1;26(21):5277-5283.

Solubility Data

Solubility (In Vitro)

DMSO : ~160 mg/mL (~352.76 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 5 mg/mL (11.02 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 50.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL 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: 4 mg/mL (8.82 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 40.0 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: ≥ 4 mg/mL (8.82 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 40.0 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	2.2048 mL	11.0239 mL	22.0478 mL
	5 mM	0.4410 mL	2.2048 mL	4.4096 mL
	10 mM	0.2205 mL	1.1024 mL	2.2048 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.