G43 is a potent and specific glucosyltransferase inhibitor (antagonist) with Kds of 3.7 μM and 46.9 nM for GtfB and GtfC respectively. G43 has anti-Streptococcus mutans (S. mutans) effects in vivo and in vitro and may be utilized in dental caries research.

Physicochemical Properties

Molecular Formula	C16H11N3O4S
Molecular Weight	341.34
Exact Mass	341.047
CAS #	690693-02-8
PubChem CID	2928882
Appearance	White to off-white solid powder
LogP	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	24
Complexity	524
Defined Atom Stereocenter Count	0
SMILES	C12=CC=C([N+]([O-])=O)C=C1C=C(C(NC1=CC=CC=C1C(N)=O)=O)S2
InChi Key	BTTXJIMSRRTAQM-UHFFFAOYSA-N
InChi Code	InChI=1S/C16H11N3O4S/c17-15(20)11-3-1-2-4-12(11)18-16(21)14-8-9-7-10(19(22)23)5-6-13(9)24-14/h1-8H,(H2,17,20)(H,18,21)
Chemical Name	N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-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	At a dose of 12.5 μM, G43 (16 h) exhibits an 85% inhibitory rate against Streptococcus mutans biofilm [1]. G43 (25 μM, 24 h) inhibits glycosyltransferase (Gtfs) glucan synthesis and constantly suppresses GtfB and GtfC activities, with an 80% inhibition rate for both enzymes [1]. In UA159 mutans Streptococcus mutans, G43 (up to 25 μM, 24 h) has no discernible effect on the expression of gtfs (gtfB, gtfC, and gtfD) [1]. G43 (50 μM, 24-48 h) inhibits the formation of biofilms in wild-type Streptococcus mutans by decreasing the synthesis of water-insoluble exopolysaccharides [2].
ln Vivo	G43 (100 µM) used topically twice a day for four weeks decreases Streptococcus mutans' pathogenicity in vivo [1].
Cell Assay	RT-PCR[1] Cell Types: S. mutans. UA159 cells Tested Concentrations: 3.125, 6.25, 12, 25 μM Incubation Duration: 24 h Experimental Results: demonstrated no significant difference on expression of gtfs (gtfB, gtfC and gtfD).
Animal Protocol	Animal/Disease Models: The rat model of dental caries infected with S. mutans UA159[1] Doses: 100 µM twice (two times) daily for 4 weeks Route of Administration: Topically administration Experimental Results: diminished the buccal, sulcal, and proximal surface caries scores, but did not lose weight over the course of the study.
References	[1]. Structure-Based Discovery of Small Molecule Inhibitors of Cariogenic Virulence. Sci Rep. 2017;7(1):5974. [2]. The potential use of glycosyl-transferase inhibitors for targeted reduction of S. mutans biofilms in dental materials. Sci Rep. 2023;13(1):11889.

Solubility Data

Solubility (In Vitro)

May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples

Solubility (In Vivo)

Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.9296 mL	14.6482 mL	29.2963 mL
	5 mM	0.5859 mL	2.9296 mL	5.8593 mL
	10 mM	0.2930 mL	1.4648 mL	2.9296 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.