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[ CAS No. 41838-46-4 ] {[proInfo.proName]}

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Chemical Structure| 41838-46-4
Chemical Structure| 41838-46-4
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Product Citations

Product Citations

álvaro Pe?a ; Juan Heredero ; Beatriz Blandín , et al. DOI:

Abstract: Ionizable lipids are an essential component of lipid nanoparticles (LNPs) for an efficient mRNA delivery. However, optimizing their chemical structures for high protein expression, efficient endosomal escape, and selective organ targeting remains challenging due to complex structure-activity relationships and multistep synthesis. In this study, we introduce a rapid, high-throughput platform for screening ionizable lipids using a two-step, scalable synthesis involving a one-pot 3-component click-like reaction. This method, herein known as the STAAR approach, standing for Sequential Thiolactone Amine Acrylate Reaction, allowed for the combinatorial synthesis and in vivo screening of 91 novel lipids, followed by a structure-activity study. This led to the development of CP-LC-0729, an ionizable lipid that significantly surpasses the benchmark in protein expression while showing no in vivo toxicity. Additionally, the STAAR lipid platform was further validated by incorporating a one-step strategy to yield a permanently cationic lipid which was tested following a fifth-lipid formulation strategy. The in vivo results showed a highly selective lung delivery with a 32-fold increase in protein expression, outperforming current endogenous targeting strategies. All these findings underscore the potential of lipid CP-LC-0729 and the STAAR lipid platform in advancing the efficiency and specificity of mRNA delivery systems, while also advancing the development of new ionizable lipids.

Keywords: lipid nanoparticle ; ionizable lipid ; drug delivery ; lipids ; extrahepatic ; lung targeting ; mRNA therapeutics

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Product Details of [ 41838-46-4 ]

CAS No. :41838-46-4 MDL No. :MFCD01570549
Formula : C6H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :ALOCUZOKRULSAA-UHFFFAOYSA-N
M.W : 114.19 Pubchem ID :2737531
Synonyms :

Calculated chemistry of [ 41838-46-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.36
TPSA : 29.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : -0.12
Log Po/w (WLOGP) : -0.34
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 0.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.47
Solubility : 38.5 mg/ml ; 0.337 mol/l
Class : Very soluble
Log S (Ali) : -0.04
Solubility : 104.0 mg/ml ; 0.91 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.34
Solubility : 51.6 mg/ml ; 0.452 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 41838-46-4 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2920
Hazard Statements:H225-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 41838-46-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 41838-46-4 ]

[ 41838-46-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 41838-46-4 ]
  • [ 1137867-66-3 ]
  • [ 1137868-52-0 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 0.5h;Product distribution / selectivity; Compound 116: 4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9- tetrahydro-5H-pyrimido[4,5-b][l,4]diazepin-2-ylamino)-2-fluoro-5-methoxy-N-(l- methylpiperidin-4-yl)benzamide; The title compound was synthesized from 4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo- 6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][l,4]diazepin-2-ylamino)-2-fluoro-5- <n="360"/>methoxybenzoic acid and l-methylpiperidin-4-amine as described in the general procedure for amide bond synthesis. The final compound was purified by reverse phase HPLC and basified to give the free base. 1U NMR (400 MHz, DMSO-J6) delta ppm 1.60-1.73 (m, 11 H), 1.88 - 2.21 (m, 8 H) 2.78 (br. s., 2 H) 3.73 (br. s., 1 H) 3.91 (s, 3 H) 4.08 (t, J=13.8 Hz, 2 H) 4.81 (d, J=8.1 Hz, 1 H) 7.18 (d, J=6.6 Hz, 1 H) 7.91 (br. s., 1 H) 8.04 (s, 1 H) 8.24 (d, J=13.4 Hz, 1 H) 8.30 (s, 1 H). [M+H] calc'd for C27H34F3N7O3, 562; found 562.; The title compound was synthesized from 4-(9-cyclopentyl-7,7-difluoro-5- methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b][l,4]diazepin-2-ylamino)-2-fluoro-5- methoxybenzoic acid (obtained above, 12 mg) as described in the general procedure for amide bond synthesis using HATU and l-methylpiperidin-4-amine. The final compound was purified by reverse phase HPLC and basified to give the free base (8 mg, 55percent). 1H NMR (400 MHz, DMSO-J6) delta ppm 1.60-1.73 (m, 11 H), 1.88 - 2.21 (m, 8 H) 2.78 (br. s., 2 H) 3.73 (br. s., 1 H) 3.91 (s, 3 H) 4.08 (t, J= 14 Hz, 2 H) 4.81 (d, J= 8 Hz, 1 H) 7.18 (d, J= 7 Hz, 1 H) 7.91 (br. s., 1 H) 8.04 (s, 1 H) 8.24 (d, J= 13 Hz, 1 H) 8.30 (s, 1 H). [M+H] calc'd for C27H34F3N7O3, 562; found 562.
(I-176) To a mixture of 0.05 g (0.11 mmole) of 4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-2-fluoro-5-methoxy-benzoic acid (I-169), 0.06 g (0.16 mmole) of 1-[bis(dimethylamino)methylene]-1H-benzotriazolium-3-oxide hexafluorophosphate and 2 mL of dimethylformamide was added 0.06 mL (0.32 mmole) of diisopropylethylamine. After stirring at room temperature for 30 minutes 0.04 g (0.32 mmole) of 4-amino-1-methylpiperidine was added. The mixture was stirred at room temperature for 18 hours, then diluted with ethyl acetate and water. The aqueous phase was extracted twice with ethyl acetate. The combined organic layers were washed with 1M sodium hydroxide solution then brine, dried over anhydrous magnesium sulfate, filtered and concentrated under reduced pressure. The residue was purified by silica gel chromatography eluding with methanol-dichloromethane (gradient, 0:100-20:80) to give 0.038 g of 4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-2-fluoro-5-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide (I-176).
  • 2
  • [ 41838-46-4 ]
  • [ 3314-30-5 ]
  • [ 1370428-12-8 ]
  • 3
  • [ 41838-46-4 ]
  • [ 3314-30-5 ]
  • [ 1370436-48-8 ]
YieldReaction ConditionsOperation in experiment
With 4A molecular sieves; In ethanol; for 4h;Reflux; 59 B1 /-/-Benzimidazole-2-carboxaldehyde (781 mg, can be prepared according to Fegy, K. Angewandte Chemie Int Ed, 1998, vol. 37, 1270-1273), 4-amino-1 -methylpiperidine (781 mg) and 4A molecular sieves (15g) in ethanol (1 OOmL) are heated under reflux for 4h. The mixture is then filtered and the filtrate concentrated under reduced pressure to yield (1 - -benzimidazol-2-ylmethylene)(1 -methylpiperidin-4-yl)amine as a beige solid.
In ethanol; for 4h;Molecular sieve; Reflux; 1 H-Benzimidazole-2-carboxaldehyde (781 mg, can be prepared according to Fegy, K. Angewandte Chemie Int Ed, 1998, vol. 37, 1270-1273), 4-amino-1-methylpiperidine (781 mg) and 4A molecular sieves (15g) in ethanol (100mL) are heated under reflux for 4h. The mixture is then filtered and the filtrate concentrated under reduced pressure to yield (1H-benzimidazol-2-ylmethylene)(1-methylpiperidin-4-yl)amine as a beige solid.
  • 4
  • [ 41838-46-4 ]
  • [ 70049-46-6 ]
  • C16H20ClN3O [ No CAS ]
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