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[ CAS No. 181950-57-2 ] {[proInfo.proName]}

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Chemical Structure| 181950-57-2
Chemical Structure| 181950-57-2
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Product Citations

Product Citations

Kitel, Radoslaw ; Surmiak, Ewa ; Borggrafe, Jan , et al. DOI: PubMed ID:

Abstract: Here, we report the fragment-based drug discovery of potent and selective fragments that disrupt the Spire2-FMN2 but not the Spire1-FMN2 interaction. Hit fragments were identified in a differential scanning fluorimetry-based screen of an inhouse library of 755 compounds and subsequently validated in multiple orthogonal biophys. assays, including fluorescence polarization, microscale thermophoresis, and 1H-15N HSQC NMR. Extensive structure-activity relationships combined with mol. docking followed by chem. optimization led to the discovery of compound 13, which exhibits micromolar potency and high ligand efficiency (LE = 0.38). Therefore, this fragment represents a validated starting point for the future development of selective chem. probes targeting the Spire2-FMN2 interaction.

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Product Details of [ 181950-57-2 ]

CAS No. :181950-57-2 MDL No. :MFCD09261120
Formula : C9H6ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :SQWLNFPPFMFTIC-UHFFFAOYSA-N
M.W : 179.60 Pubchem ID :135729083
Synonyms :

Calculated chemistry of [ 181950-57-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.78
TPSA : 33.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.113 mg/ml ; 0.000628 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.209 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0327 mg/ml ; 0.000182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 181950-57-2 ]

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

Application In Synthesis of [ 181950-57-2 ]

* 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 [ 181950-57-2 ]

[ 181950-57-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 68500-37-8 ]
  • [ 181950-57-2 ]
YieldReaction ConditionsOperation in experiment
98.6% With hydrogen bromide; acetic acid;Reflux; <strong>[68500-37-8]4-chloro-7-methoxyquinoline</strong> 8b (3.86 g, 20 mmol), 40% HBr (30 mL) and acetic anhydride (20 mL) were mixedHeating reflux, TLC tracking test, the reaction is completed, cooling the reaction solution to room temperature. Followed by the addition of lOOmL water to the reaction solution,20% NaOH solution to adjust the pH to 6.0, a large amount of solid precipitation, filtration, washing and drying to give an off-white solid (3.53 g,98.6%)
98.6% With hydrogen bromide; acetic anhydride;Reflux; After mixing <strong>[68500-37-8]4-chloro-7-methoxyquinoline</strong> 8b (3.86 g, 20 mmol), 40% HBr (30 mL) and acetic anhydrideHeated to reflux, TLC tracking test, the reaction was completed, the reaction was cooled to room temperature.Subsequently, 100 mL of water was added to the reaction mixture to dilute it. The 20% NaOH solution was adjusted to pH 6.0. A large amount of solid was precipitated, filtered, washed with water and dried to give an off-white solid (3.53 g, 98.6%).
90% With N-benzyl-N,N,N-triethylammonium chloride; boron tribromide; In dichloromethane; at -70 - 20℃; for 20h;Inert atmosphere; The protection of nitrogen, -70 C under the condition of, to the 4 - chloro -7 - methoxy quinoline (0.95g, 4 . 9mmol) in dichloromethane (45 ml) solution slowly dropping BBr3(4.9g, 19 . 6mmol) of dichloromethane (15 ml) diluted solution. Then the reaction system raising the temperature to room temperature, adding benzyl triethyl ammonium chloride (TEBA, 0.19g 0 . 83mmol) of dichloromethane (5 ml) diluted solution, stirring at the room temperature 20h. TLC monitoring (petroleum ether: acetone=20:5, Rf=0.4). In the he stirring under ice bath cooling, in the system slowly adding ice water (25 ml) quenching BBr3. To remove the majority of dichloromethane, for 1N NaOH PH=7 for regulating surplus solution, a large amount of white solid precipitated, filtered, vacuum (45 C) dry 24 hours to obtain compound. Yield: 90%.
With hydrogen bromide;Reflux; A mixture of <strong>[68500-37-8]4-chloro-7-methoxyquinoline</strong> 7 (1.93g, 10mmol) and 48% hydrobromic acid (50mL) was refluxed. After completion of the reaction as indicated by TLC, the mixture was cooled and poured onto ice. The aqueous mixture was alkalized to pH 6 using 10% NaOH solution. The resulting precipitate was filtered, washed with water and dried in vacuum to give 8 (1.76g, 98%). The material was used without further purification for the following step.

  • 2
  • [ 181950-57-2 ]
  • [ 16427-44-4 ]
  • 4-chloro-7-methoxyethoxyquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; at 50℃; for 3h; Dissolve 5g of 2-methoxyethanol in 10ml of toluene.Add 5.6 ml of triethylamine,5.6 ml of methanesulfonyl chloride was added slowly under ice bath.A large amount of white solid precipitated during the addition.After the addition, the ice bath was removed.Stir at room temperature for 30 min.TLC showed that the reaction of raw materials was completed.After the reaction solution is evaporated,Add 30ml of ethyl acetate and 30ml of water,Divide the water layer,After the organic layer is dry,concentrate,The crude 2-methoxy ethoxy carboxylic acid ester was obtained.Take 200mg crude product dissolved in 10ml DMF,230 mg of 4-chloro-7-hydroxyquinoline was added in succession.358mg cesium carbonate,After putting it in a 50C oil bath for 3 hours,TLC showed that the reaction of the raw materials was completed.After stopping the reaction,After the reaction liquid cools,The DMF is distilled off under reduced pressure.To the residue was added 30 ml of ethyl acetate and 30 ml of water.Extraction and separation of water layer,The organic layer is washed 3 times.30ml each time.After the organic layer is dry,concentrate,The crude 4-chloro-7-methoxyethoxyquinoline (off-white solid, quantitative yield) was obtained.
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