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[ CAS No. 188111-79-7 ] {[proInfo.proName]}

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Chemical Structure| 188111-79-7
Chemical Structure| 188111-79-7
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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 [ 188111-79-7 ]

CAS No. :188111-79-7 MDL No. :MFCD03094717
Formula : C10H20N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 200.28 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 188111-79-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.3
TPSA : 55.56 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 9.08 mg/ml ; 0.0453 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 6.7 mg/ml ; 0.0335 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.92
Solubility : 24.1 mg/ml ; 0.12 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 188111-79-7 ]

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 [ 188111-79-7 ]

* 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 [ 188111-79-7 ]

[ 188111-79-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 188111-79-7 ]
  • [ 166599-84-4 ]
  • [ 1030389-11-7 ]
YieldReaction ConditionsOperation in experiment
82% With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 20h; A.2.4 Synthesis of (R)-3-[(benzofuran-4-carbonyl)-amino]-piperidine-l- carboxylic acid tert-buty ester; A mixture of (R)-3-amino-l-N-Boc-piperidine (1 g), <strong>[166599-84-4]benzofuran-4-carboxylic acid</strong> (809 mg), PyBOP (2.6g), DIEA (1.96 mL) in dry DMF (10 mL) was stirred at RT under nitrogen for 20 h. The reaction mixture was diluted with EA, washed with water. The aqueous phase was extracted twice with EA, the combined organic extracts were washed with brine, dried (MgSO4), filtered and concentrated to yield a crude light brown oil. FC (EA/ n-heptane: 1/1 to EA) gave 1.41 g (82%) of the title compound as an oil. LC-MS: tR = 0.93 min; [M+H]+ = 345.
82% With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 20h; A mixture of (R)-3-amino-1-N-Boc-piperidine (1 g), <strong>[166599-84-4]benzofuran-4-carboxylic acid</strong> (809 mg), PyBOP (2.6 g), DIEA (1.96 mL) in dry DMF (10 mL) was stirred at RT under nitrogen for 20 h. The reaction mixture was diluted with EA, washed with water. The aqueous phase was extracted twice with EA, the combined organic extracts were washed with brine, dried (MgSO4), filtered and concentrated to yield a crude light brown oil. FC (EA/n-heptane: 1/1 to EA) gave 1.41 g (82%) of the title compound as an oil.LC-MS: tR=0.93 min; [M+H]+=345.
  • 2
  • [ 188111-79-7 ]
  • [ 68797-61-5 ]
  • (R)-tert-butyl 3-((5-bromo-6-chloropyrimidin-4-yl)amino)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With diisopropylamine; In dichloromethane; at 0 - 20℃; for 1h; To a mixture of compound 18-1-1 (1 g, 5 mmol) in DCM (10 mL) was added DIPA (1.29 g, 10 mmol) and compound 18-1 (1.13 g, 5 mmol) at 0 C., and the reaction solution was stirred at r.t. for 1 h, followed by evaporation. The solvent was removed and the residue was purified by column chromatography to give compound 18-2 (1 g, Yield 78%). 1H NMR (400 MHz, CDCl3): delta ppm 1.39 (brs, 9H), 1.50-1.61 (m, 1H), 1.62-1.73 (m, 1H), 1.73-1.82 (m, 1H), 1.82-1.93 (m, 1H), 3.24-3.35 (m, 1H), 3.42-3.53 (m, 2H), 3.53-3.62 (m, 1H), 4.11 (d, J=2.65 Hz, 1H), 5.69 (m, 1H), 8.234-8.230 (m, 1H).
  • 3
  • [ 188111-79-7 ]
  • [ 3512-75-2 ]
  • C17H27N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; DavePhos; at 100℃; for 16h;Inert atmosphere; Sealed tube; To a mixture of tris(dibenzylideneacetone)dipalladium(0) (CAS: 51364-51-3; 52 mg,0.057 nnno 1), 2-dicyclohexylphosphino-2 ?-(N,N-dimethylamino)biphenyl (CAS:213697-53-1; 41 mg, 0.104 mmol) and sodium tert-butoxide (154 mg, 1.6 mmol) in1,4-dioxane (5 mL) at rt and under N2 atmosphere, (R)-(-)-3-amino-1-Boc-piperidine(CAS: 188111-79-7; 0.23 mL, 1.2 mmol) and <strong>[3512-75-2]4-chloro-2,6-dimethylpyridine</strong> (0.127mL, 1 mmol) were added. The mixture was heated at 100 °C for 16 h in a sealed tube.Brine and DCM were added and the organic layer was separated, dried over MgSO4,filtered and evaporated under vacuum. The residue thus obtained was purified by flash column chromatography (Si02 amino functionalized; EtOAc in heptane, 0/100 to 100/0) and the desired fractions were concentrated in vacuo affording intermediate 16 as a yellow oil (248 mg, 81percent yield).
  • 4
  • [ 188111-79-7 ]
  • [ 1532-71-4 ]
  • tert-butyl (3R)-3-(isoquinolin-1-ylamino)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; In toluene; at 100℃; for 12h;Inert atmosphere; 10524] WX042-1 (50.00 mg, 240.33 tmol, 1.00 eq), WXBB-3-1 (52.95 mg, 264.36 tmol, 1.10 eq), Pd2(dba)3 (22.01 mg, 24.03 tmol, 0.10 eq), BINAP (29.93 mg, 48.07 tmol, 0.20 eq) and t-BuONa (46.19 mg, 480.65 tmol, 2.00 eq) were added in the reaction flask, then anhydrous methylbenzene (10.00 mE) was added to the reaction flask. Under the nitrogen condition, the reaction liquid was stirred at 1000 C. for 12 h. Afier reaction, the reaction liquid was naturally cooled to room temperature, and filtered. The filtered cake was washed with ethyl acetate (20 mE). The filtrate was combined, concentrated under vacuum to obtain the crude. The crude was diluted with 20 mE of ethyl acetate and 20 mE of water. The pH of aqueous phase was adjusted with (2M) hydrochloric acid aqueous solution to 12. The mix- tare was layered, and then the aqueous phase was collected. The pH of aqueous phase was adjusted with solid sodium bicarbonate to 8, and ethyl acetate (20 mL*3) was added for extraction. The organic phase was combined, washed with saturated sodium chloride solution (10 mE), dried with anhydrous sodium sulfate, and filtered. The filtrate was concentrated under vacuum to obtain WX042-2.
  • 5
  • [ 188111-79-7 ]
  • [ 65550-81-4 ]
  • C16H24ClN3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; In toluene; at 90.0℃; for 18.0h; 10225] WXO14-1 (500.00 mg, 2.42 mmol, 1.00 eq) and compound WX1313-3-1 (533.51 mg, 2.66 mmol, 1.10 eq) were dissolved in methylbenzene (25 ml). Tris(dibenzylideneacetone)dipalladium (221.76 mg, 242.00 tmol, 0.10 eq), sodium tert-butoxide (349.08 mg,3.63 mmol,1.50 eq) and binaphthyl (I3INAP) (301.37 mg, 484.00 tmol, 0.20 eq) were added. The mixture was reacted at 90 C. for 18 h. Afier reaction, the reaction liquid was filtered through diatomite, the filtrate was washed with ethyl acetate (10 ml), and dried by rotary evaporation under vacuum. Ethyl acetate (50 ml) was added to residue. The resulting mixture was washed with water (10 ml), the organic phase was dried by rotary evaporation under vacuum, and the crude was purified by column chromatography (petroleum ether:ethyl acetate=30:1-10:1) to obtain the compound WXO14-2. ?H NMR (400 MHz, CDC13) oeppm: 7.76 (s, 1H), 7.22 (s, 1H), 4.79 (d, J=4.00 Hz, 1H), 3.98 (br, s, 1H), 3.30 (br, s, 3H),2.09 (s, 3H), 1.87-1.82 (m, 2H), 1.65-1.58 (m, 3H), 1.33 (s, 9H).
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