BRD-8000.3 is a specific EfpA inhibitor and a narrow-spectrum, bactericidal ( bacteria killing) anti-bacterial agent with good wild-type activity. BRD-8000.3 may be utilized in tuberculosis (TB)-related research.

Physicochemical Properties

Molecular Formula	C19H21BRN4O
Molecular Weight	401.30
Exact Mass	400.089
CAS #	2365504-95-4
PubChem CID	162641020
Appearance	White to off-white solid powder
LogP	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	25
Complexity	526
Defined Atom Stereocenter Count	2
SMILES	C/C(/C)=C/[C@@H]1C(C)(C)[C@H]1C(=O)NC1N=C(Br)C(C2=NC=CC=N2)=CC=1
InChi Key	XIITZGMKUBIQRI-DZGCQCFKSA-N
InChi Code	InChI=1S/C19H21BrN4O/c1-11(2)10-13-15(19(13,3)4)18(25)24-14-7-6-12(16(20)23-14)17-21-8-5-9-22-17/h5-10,13,15H,1-4H3,(H,23,24,25)/t13-,15+/m0/s1
Chemical Name	(1S,3S)-N-(6-bromo-5-pyrimidin-2-ylpyridin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
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

ln Vitro	BRD-8000.3 is a narrow-spectrum bactericidal antimycobacterial medication with good wild-type action that specifically inhibits EfpA [1].
References	[1]. Large-Scale Chemical-Genetic Strategy Enables the Design of Antimicrobial Combination Chemotherapy in Mycobacteria. ACS Infect Dis. 2020;6(1):56-63.

Solubility Data

Solubility (In Vitro)

DMSO : ~50 mg/mL (~124.60 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.23 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	2.4919 mL	12.4595 mL	24.9190 mL
	5 mM	0.4984 mL	2.4919 mL	4.9838 mL
	10 mM	0.2492 mL	1.2460 mL	2.4919 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.