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[ CAS No. 24280-93-1 ] {[proInfo.proName]}

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Chemical Structure| 24280-93-1
Chemical Structure| 24280-93-1
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Quality Control of [ 24280-93-1 ]

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Product Citations

Product Citations      Expand+

Agata M. Kieliszek ; Daniel Mobilio ; Blessing I. Bassey-Archibong , et al. DOI: PubMed ID:

Abstract: Patients with brain metastases (BM) face a 90% mortality rate within one year of diagnosis and the current standard of care is palliative. Targeting BM-initiating cells (BMICs) is a feasible strategy to treat BM, but druggable targets are limited. Here, we apply Connectivity Map analysis to lung-, breast-, and melanoma-pre-metastatic BMIC gene expression signatures and identify inosine monophosphate dehydrogenase (IMPDH), the rate-limiting enzyme in the de novo GTP synthesis pathway, as a target for BM. We show that pharmacological and genetic perturbation of IMPDH attenuates BMIC proliferation in vitro and the formation of BM in vivo. Metabolomic analyses and CRISPR knockout studies confirm that de novo GTP synthesis is a potent metabolic vulnerability in BM. Overall, our work employs a phenotype-guided therapeutic strategy to uncover IMPDH as a relevant target for attenuating BM outgrowth, which may provide an alternative treatment strategy for patients who are otherwise limited to palliation.

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Walczak, Juliusz Maksymilian ; Iwaszkiewicz-Grzes, Dorota ; Ziomkowska, Michalina , et al. DOI: PubMed ID:

Abstract: The group of 18 new amide derivatives of mycophenolic acid (MPA) and selected heterocyclic amines was synthesised as potential immunosuppressive agents functioning as inosine-5′-monophosphate dehydrogenase (IMPDH) uncompetitive inhibitors. The synthesis of 14 of them employed uronium-type activating system (TBTU/HOBt/DIPEA) while 4 of them concerned phosphonic acid anhydride method (T3P/Py) facilitating amides to be obtained in moderate to excellent yields without the need of phenolic group protection. Most of optimised protocols did not require complicated reaction work-ups, including chromatographic, solvent-consuming methods. The biological activity assay was performed on the T-Jurkat cell line and peripheral mononuclear blood cells (PBMCs) which are both dedicated for antiproliferative activity determination. Each of designed derivatives was characterised by reduced cytotoxicity and benzoxazole analogue (A2) revealed the most promising activity. Subsequently, an observed structure-activity relationship was discussed.

Keywords: Mycophenolic acid ; amide derivatives ; heterocycles ; benzoxazole ; IMPDH inhibition

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Product Details of [ 24280-93-1 ]

CAS No. :24280-93-1 MDL No. :MFCD00036814
Formula : C17H20O6 Boiling Point : -
Linear Structure Formula :- InChI Key :HPNSFSBZBAHARI-RUDMXATFSA-N
M.W : 320.34 Pubchem ID :446541
Synonyms :
Mycophenolate;MPA;Mycophenolic acid, Mycophenolate mofetil, Cellcept, Myfortic, RS-61443;NSC 129185;RS-61443
Chemical Name :(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid

Calculated chemistry of [ 24280-93-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.41
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.35
TPSA : 93.06 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.2
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 2.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0735 mg/ml ; 0.00023 mol/l
Class : Soluble
Log S (Ali) : -4.83
Solubility : 0.00478 mg/ml ; 0.0000149 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0878 mg/ml ; 0.000274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.02

Safety of [ 24280-93-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 24280-93-1 ]

* 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 [ 24280-93-1 ]

[ 24280-93-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 24280-93-1 ]
  • [ 263162-13-6 ]
  • [ 1333040-76-8 ]
YieldReaction ConditionsOperation in experiment
84% With N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; In acetonitrile; at 20℃; for 18h; Example 7; Preparation of (4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-((2-((E)-6-(4-hydroxy-6-methoxy-7- methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4- enamido)ethyl)(methyl)amino)ethyl)docosa-4,7,10,13,16,19-hexaenamide (I-3); N1-(2-Aminoethyl)-N1-methylethane-1,2-diamine (5.0 g, 42.7 mmol) was dissolved in 100 mL of CH2Cl2 and cooled to 0 C. A solution of di-tert-butylcarbonate (0.93 g, 4.27 mmol) in CH2Cl2 (10 mL) was then added dropwise at 0 C. over a period of 15 min The resulting reaction mixture was stirred at 0 C. for 30 min and then warmed to room temperature. After stirring at room temperature for 2 h, the reaction mixture was diluted with CH2Cl2 (100 mL). The organic layer was washed with brine (3×25 mL), dried (Na2SO4) and concentrated under reduced pressure to afford 1.1 g of <strong>[263162-13-6]tert-butyl 2-((2-aminoethyl)(methyl)amino)ethylcarbamate</strong>.<strong>[263162-13-6]tert-butyl 2-((2-aminoethyl)(methyl)amino)ethylcarbamate</strong> (200 mg, 0.922 mmol) was taken up in 5 mL of CH3CN along with mycophenolic acid (295 mg, 0.922 mmol) and EDC (194 mg, 1.01 mmol). The resulting reaction mixture was stirred at room temperature for 18 h and diluted with EtOAc. The organic layer was washed with brine, dried (Na2SO4) and concentrated under reduced pressure. Purification by chromatography (95% CH2Cl2, 5% MeOH) afforded 400 mg of (E)-tert-butyl 2-((2-(6-(4-hydroxy-6-methoxy- 7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4- enamido)ethyl)(methyl)amino)ethylcarbamate (84% yield). This material was taken up in 10 mL of 4 M HCl in dioxane and allowed to stir at room temperature for 2 h. The mixture was diluted with EtOAc (30 mL) and concentrated under reduced pressure to afford the HC1 salt of (E)-N-(2-((2-aminoethyl)(methyl)amino)ethyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo- 1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamide. This material was then taken up in 10 mL of CH3CN along with (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid (DHA, 252 mg, 0.77 mmol), HATU (322 mg, 0.85 mmol) and DIEA (540 3.1 mmol). The resulting reaction mixture was stirred at room temperature for 2 h and diluted with EtOAc (50 mL). The organic layer was washed with brine, dried (Na2SO4) and concentrated under reduced pressure. Purification by chromatography (95% CH2Cl2, 5% MeOH) afforded 300 mg of (4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-((2-((E)-6-(4-hydroxy-6- methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4- enamido)ethyl)(methyl)amino)ethyl)docosa-4,7,10,13,16,19-hexaenamide (53% yield). MS (EI) calcd for C44H63N3O6: 729.47; found 730 (M+1).
  • 2
  • [ 7210-76-6 ]
  • [ 24280-93-1 ]
  • (E)-ethyl 2-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)-4-methylthiazole-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% General procedure: To a solution of mycophenolic acid (2 mmol) in absolute DMF (1.5 mL) carbonyldiimidazole(2.2 mmol) was added and stirred for 2 h at room temperature. Then appropriate amine (2.2 mmol) wasadded and the reaction mixture is stirred at 70 C for 10 h. The mixture was cooled to room temperatureand distilled water (10 mL) was added. The precipitate formed was filtered and crystallized fromaqueous methanol.
  • 3
  • [ 30235-28-0 ]
  • [ 24280-93-1 ]
  • (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methyl-N-(4-(pyridin-4-yl)thiazol-2-yl)hex-4-enamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% General procedure: To a solution of mycophenolic acid (2 mmol) in absolute DMF (1.5 mL) carbonyldiimidazole(2.2 mmol) was added and stirred for 2 h at room temperature. Then appropriate amine (2.2 mmol) wasadded and the reaction mixture is stirred at 70 C for 10 h. The mixture was cooled to room temperatureand distilled water (10 mL) was added. The precipitate formed was filtered and crystallized fromaqueous methanol.
  • 4
  • [ 24280-93-1 ]
  • [ 14292-44-5 ]
  • (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-2-yl)hex-4-enamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% General procedure: To a solution of mycophenolic acid (2 mmol) in absolute DMF (1.5 mL) carbonyldiimidazole(2.2 mmol) was added and stirred for 2 h at room temperature. Then appropriate amine (2.2 mmol) wasadded and the reaction mixture is stirred at 70 C for 10 h. The mixture was cooled to room temperatureand distilled water (10 mL) was added. The precipitate formed was filtered and crystallized fromaqueous methanol.
  • 5
  • [ 53051-97-1 ]
  • [ 24280-93-1 ]
  • (E)-N-(5,6-dihydro-4H-cyclopenta[d]thiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% General procedure: To a solution of mycophenolic acid (2 mmol) in absolute DMF (1.5 mL) carbonyldiimidazole(2.2 mmol) was added and stirred for 2 h at room temperature. Then appropriate amine (2.2 mmol) wasadded and the reaction mixture is stirred at 70 C for 10 h. The mixture was cooled to room temperatureand distilled water (10 mL) was added. The precipitate formed was filtered and crystallized fromaqueous methanol.
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[ 24280-93-1 ]

Chemical Structure| 37415-62-6

A1378826[ 37415-62-6 ]

Sodium (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate

Reason: Free-salt

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