BB-Cl-Amidine HCl is an inhibitor (blocker/antagonist) of peptidyl arginine deaminase (PAD).

Physicochemical Properties

Molecular Formula	C26H27CL2N5O
Molecular Weight	496.431483507156
Exact Mass	495.159
CAS #	2436747-41-8
Related CAS #	BB-Cl-Amidine;1802637-39-3
PubChem CID	138377546
Appearance	White to off-white solid powder
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Heavy Atom Count	34
Complexity	645
Defined Atom Stereocenter Count	1
SMILES	ClC/C(/N)=N\CCC[C@@H](C1=NC2C=CC=CC=2N1)NC(C1C=CC(C2C=CC=CC=2)=CC=1)=O.Cl
InChi Key	APVHRPHXTLAIRI-BQAIUKQQSA-N
InChi Code	InChI=1S/C26H26ClN5O.ClH/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18;/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33);1H/t23-;/m0./s1
Chemical Name	N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide;hydrochloride
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, 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

Targets	PAD[1].
ln Vivo	In MRL/lpr mice, BB-Cl-Amidine hydrochloride treatment somewhat decreased splenomegaly, although PAD inhibitor treatment tended to raise the amount of anti-NET antibodies in the bloodstream. Body weight and total IgG levels were unaffected by any PAD inhibitor, though. Actually, endothelium-dependent vasodilation was markedly enhanced by treatment with Cl-amidine and BB-Cl-Amidine hydrochloride. Strong IRG down-regulation was also observed in the BB-Cl-Amidine hydrochloride group. In many cases, treatment with either Cl-amidine or BB-Cl-amidine can completely avoid or greatly improve muzzle alopecia [1].
Animal Protocol	Animal/Disease Models: MRL/lpr mice[1]. Doses: 1 mg/kg. Route of Administration: subcutaneous (sc)injection daily from 8 to 14 weeks of age. Experimental Results: Dramatically improved endothelium-dependent vasorelaxation and demonstrated a strong trend towards downregulation of IRGs.
References	[1]. Peptidylarginine deiminase inhibition disrupts NET formation and protects against kidney, skin and vascular disease in lupus-prone MRL/lpr mice. Ann Rheum Dis. 2015 Dec;74(12):2199-206.

Solubility Data

Solubility (In Vitro)

DMSO : 50 mg/mL (100.72 mM) H2O : 5 mg/mL (10.07 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.04 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 25.0 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: ≥ 2.5 mg/mL (5.04 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 25.0 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: ≥ 2.5 mg/mL (5.04 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 25.0 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	2.0144 mL	10.0719 mL	20.1438 mL
	5 mM	0.4029 mL	2.0144 mL	4.0288 mL
	10 mM	0.2014 mL	1.0072 mL	2.0144 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.