Antibacterial agent 18 is a multi-arm AIE molecule. For more details, check and find compound 23 from the patent CN110123801A. Antibacterial agent 18 may be utilized to suppress the growth of Gram-positive (Gram+) and Gram-negative (Gram+) bacteria. Antibacterial agent 18 can insert its conjugated rigid arm structure into the cell wall of bacteria, affecting bacterial cell wall synthesis by hindering the transglycosylation and transpeptide processes, thereby inhibiting or killing bacteria.

Physicochemical Properties

Molecular Formula	C39H27NO6
Molecular Weight	605.63
Exact Mass	605.184
CAS #	1239602-35-7
PubChem CID	60197031
Appearance	Typically exists as solid at room temperature
Density	1.333±0.06 g/ml(Predicted)
Boiling Point	874.1±65.0℃(Predicted)
LogP	9.252
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Heavy Atom Count	46
Complexity	871
Defined Atom Stereocenter Count	0
SMILES	O([H])C(C1C([H])=C([H])C(=C([H])C=1[H])C1C([H])=C([H])C(=C([H])C=1[H])N(C1C([H])=C([H])C(C2C([H])=C([H])C(C(=O)O[H])=C([H])C=2[H])=C([H])C=1[H])C1C([H])=C([H])C(C2C([H])=C([H])C(C(=O)O[H])=C([H])C=2[H])=C([H])C=1[H])=O
InChi Key	NWYGETXZXGDGKD-UHFFFAOYSA-N
InChi Code	InChI=1S/C39H27NO6/c41-37(42)31-7-1-25(2-8-31)28-13-19-34(20-14-28)40(35-21-15-29(16-22-35)26-3-9-32(10-4-26)38(43)44)36-23-17-30(18-24-36)27-5-11-33(12-6-27)39(45)46/h1-24H,(H,41,42)(H,43,44)(H,45,46)
Chemical Name	4-[4-[4-(4-carboxyphenyl)-N-[4-(4-carboxyphenyl)phenyl]anilino]phenyl]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
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	Antibacterial agent 18 (0.004-4 μg/mL; 24 h) inhibits the development of both Gram-positive and Gram-negative bacteria with minimum inhibitory concentrations (MICs) ranging from 0.008-1 μg/mL[1].
References	[1]. Jiang XY, et, al. The purposes and antibacterials of a kind of multi-arm AIE molecule in preparation antibacterials. CN110123801A.

Solubility Data

Solubility (In Vitro)

DMSO : 25 mg/mL (41.28 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (4.13 mM) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.6512 mL	8.2559 mL	16.5117 mL
	5 mM	0.3302 mL	1.6512 mL	3.3023 mL
	10 mM	0.1651 mL	0.8256 mL	1.6512 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.