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| Targets |
Antibacterial agent 27 targets dihydrofolate reductase (DHFR), a key enzyme in the folate biosynthesis pathway essential for DNA synthesis and cell division. It is a potent inhibitor of DHFR from various species, including Lactobacillus casei (IC₅₀ = 6.4 nM), Crithidia oncopelti (IC₅₀ = 0.7 nM), rat liver (IC₅₀ = 2.1 nM), mouse L1210 cells (IC₅₀ = 4.0 nM), human DHFR (IC₅₀ = 6.8 nM), and Mycobacterium tuberculosis DHFR (IC₅₀ = 10.1 nM). It also exhibits potent activity against Plasmodium falciparum.
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| ln Vitro |
In vitro, Antibacterial agent 27 exhibits diverse and potent bioactivities. It effectively inhibits Plasmodium falciparum, showing 92.0% inhibition of the 3D7 strain and 95.0% inhibition of the Dd2 strain at 2 μM concentration, with an XC₅₀ value of 3.29 nM against the 3D7 strain. It demonstrates significant cytotoxicity against Leishmania Mexicana with IC₅₀ values ranging from 537.0 nM to 777.0 nM. It is cytotoxic to mouse L1210 cells with an IC₅₀ of 40.0 nM. It also shows antimicrobial activity against Mycobacterium tuberculosis H37Rv with a MIC₉₀ value of 500.0 nM.
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| ln Vivo |
In vivo, Antibacterial agent 27 has potential for preclinical research to investigate mechanisms of resistance, evaluate synergistic combinations, and develop new strategies against multi-drug-resistant (MDR) pathogens. However, specific in vivo efficacy data in animal models are not detailed in the available literature.
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| Enzyme Assay |
The in vitro enzyme inhibition assay for Antibacterial agent 27 involves measuring its inhibition of dihydrofolate reductase (DHFR) activity. The IC₅₀ values against DHFR from various species are determined by quantifying the reduction in enzyme activity. The compound's ability to inhibit Plasmodium falciparum growth is assessed in whole erythrocytes. Antimicrobial activity is evaluated using standard broth microdilution methods to determine MIC and MIC₉₀ values.
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| Cell Assay |
In vitro cell-based assays for Antibacterial agent 27 involve treating various cell lines with the compound and assessing cell viability and cytotoxicity. The compound's effects on human HepG2 cells (64.0% inhibition at 10 μM), mouse L1210 cells (IC₅₀ = 40.0 nM), and Leishmania Mexicana promastigotes (IC₅₀ 537.0-777.0 nM) are evaluated. Antimicrobial activity against Mycobacterium tuberculosis is assessed in human THP1 cells.
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| Animal Protocol |
In vivo animal studies for Antibacterial agent 27 would likely involve infection models in rodents. The compound would be administered, and bacterial or parasitic load in tissues would be measured. However, specific protocols are not detailed in the available literature.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Antibacterial agent 27 are not extensively detailed in the available literature. The compound has a calculated XLogP3-AA of 2.2. It has 2 hydrogen bond donors and 5 hydrogen bond acceptors. For storage, powder should be kept at -20°C.
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| Toxicity/Toxicokinetics |
No specific toxicity data for Antibacterial agent 27 are available in the provided literature. It shows cytotoxicity against mammalian cell lines, including mouse L1210 cells (IC₅₀ = 40.0 nM) and human HepG2 cells. The compound is for research use only and not for human therapeutic applications.
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| Additional Infomation |
Antibacterial agent 27 is a potent antibacterial and anti-Candida compound with broad-spectrum activity. It is a potent DHFR inhibitor. It has significant cytotoxic, antimalarial, anti-leishmanial, and antimicrobial properties. It is for research use only. Its CAS number is 65795-51-9.
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| Molecular Formula |
C18H14N6
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|---|---|
| Molecular Weight |
314.34396
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| Exact Mass |
314.127
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| CAS # |
65795-51-9
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| PubChem CID |
3010592
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| Appearance |
Typically exists as solid at room temperature
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| LogP |
2.2
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
24
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| Complexity |
493
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC(=CC=C1CN2C=CC3=C2C=CC4=C3C(=NC(=N4)N)N)C#N
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| InChi Key |
IZYHVTAYLHFZSP-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C18H14N6/c19-9-11-1-3-12(4-2-11)10-24-8-7-13-15(24)6-5-14-16(13)17(20)23-18(21)22-14/h1-8H,10H2,(H4,20,21,22,23)
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| Chemical Name |
4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~318.13 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.95 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 (7.95 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 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (7.95 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.1813 mL | 15.9063 mL | 31.8127 mL | |
| 5 mM | 0.6363 mL | 3.1813 mL | 6.3625 mL | |
| 10 mM | 0.3181 mL | 1.5906 mL | 3.1813 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.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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