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[ CAS No. 1010085-13-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1010085-13-8
Chemical Structure| 1010085-13-8
Structure of 1010085-13-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1010085-13-8 ]

CAS No. :1010085-13-8 MDL No. :MFCD22124479
Formula : C22H21ClFN3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :LCVIRAZGMYMNNT-UHFFFAOYSA-N
M.W : 461.94 Pubchem ID :24748204
Synonyms :
VX-689

Calculated chemistry of [ 1010085-13-8 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.32
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 118.45
TPSA : 112.58 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.86
Log Po/w (XLOGP3) : 5.41
Log Po/w (WLOGP) : 6.13
Log Po/w (MLOGP) : 3.14
Log Po/w (SILICOS-IT) : 5.41
Consensus Log Po/w : 4.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -6.06
Solubility : 0.000406 mg/ml ; 0.000000879 mol/l
Class : Poorly soluble
Log S (Ali) : -7.53
Solubility : 0.0000137 mg/ml ; 0.0000000296 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.71
Solubility : 0.00000901 mg/ml ; 0.0000000195 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.01

Safety of [ 1010085-13-8 ]

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 [ 1010085-13-8 ]

* 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 [ 1010085-13-8 ]

[ 1010085-13-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1010085-11-6 ]
  • [ 1010085-13-8 ]
YieldReaction ConditionsOperation in experiment
In ethanol; water at 20℃; for 12 - 96h; 2.A; 2.B Synthesis of trans-4-(3-chloro-2-fluorophenoxy)-1-(6-(1,3-thiazol-2-ylamino)pyridin-2-yl)methyl)cyclohexanecarboxylic acid EExample 2Synthesis of trans-4-(3-chloro-2-fluorophenoxy)-1-(6-(1,3-thiazol-2-ylamino)pyridin-2-yl)methyl)cyclohexanecarboxylic acid[Method A]To a 47.9 mg of trans-4-(3-chloro-2-fluorophenoxy)-1-(6-(1,3-thiazol-2-ylamino)pyridin-2-yl)methyl)cyclohexanecarboxylic acid hydrochloride as obtained in Example 1 were successively added 4 ml of water and 4 ml of ethanol, followed by stirring the reaction mixture at room temperature for 12 hours. The resulting precipitate was collected by filtration and washed with water to give the title compound as a colorless needle (mp: 202-222 C.).1H-NMR(DMSO-d6)?:1.60-1.92(8H,m), 2.98(2H,s), 4.61 (1H,brs), 6.71 (1H,d,J=7.2 Hz), 6.90(1H,d,J=8.2 Hz), 6.98(1H,d,J=3.5 Hz), 7.10-7.22(3H,m), 7.38(1H,d,J=3.5 Hz), 7.60(1H,t,J=7.6 Hz).mass:462,464(M+1)+[Method B]To 460 mg of trans-4-(3-chloro-2-fluorophenoxy)-1-(6-(1,3-thiazol-2-ylamino)pyridin-2-yl)methyl)cyclohexanecarboxylic acid hydrochloride as obtained in Example 1 were successively added 40 ml of water and 40 ml of ethanol, followed by stirring the reaction mixture at room temperature for 4 days. The resulting precipitate was collected by filtration and washed with water to give the title compound as a colorless plate (mp: 224-242 C.).1H-NMR(DMSO-d6)?:1.60-1.92(8H,m), 2.98(2H,s), 4.61 (1H,brs), 6.71 (1H,d,J=7.2 Hz), 6.90(1H,d,J=8.2 Hz), 6.98(1H,d,J=3.5 Hz), 7.10-7.22(3H,m), 7.38(1H,d,J=3.5 Hz), 7.60(1H,t,J=7.6 Hz).mass:462,464(M+1)+
  • 2
  • [ 1010085-13-8 ]
  • [ 2361119-88-0 ]
  • [ 2415738-27-9 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide at 20℃; Cooling with ice; Inert atmosphere; 2.2.4 (2.4) Preparation of TED molecule 4 Weigh compound UBI-1001 (20mg, 0.043mmol) was dissolved in DMF (2mL), was added under ice-water bath successively NH22-Linker-B2 (1 eq.), HOBT (2eq.23mg, 0.086 mmol), EDCI (2eq. 16.4 mg, 0.086 mmol) and TEA (3eq. 13 mg, 0.129 mmol).After the addition was completed, the material system was stirred at room temperature for 18 hours under nitrogen protection. After the reaction was completed, the reaction solution was poured into 5 mL of water and extracted three times with ethyl acetate (5 mL * 3). The organic phases were combined and washed with saturated brine, anhydrous Na2SO4 wasdried, concentrated by rotary evaporation under reduced pressure, and the crude product was obtained. The polar compound (DCM / MeOH = 10/1) was used for thin layer chromatography silica gel plate separation to prepare the target compound TED.
  • 3
  • [ 1010085-13-8 ]
  • [ 1946779-33-4 ]
  • [ 2415738-16-6 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide at 20℃; Cooling with ice; Inert atmosphere; 2.2.3 (2.3) Preparation of TED molecule 3 Weigh the compound UBI-1001 (20mg, 0.043mmol) dissolved in DMF (2mL), add NH2-Linker (L1) -B1 (1eq.), HOBT (2eq. 23mg, 0.086mmol), EDCIin ice water bath(2eq. 16.4 mg, 0.086 mmol) and TEA (3eq. 13 mg, 0.129 mmol).After the addition was completed, the material system was stirred at room temperature for 18 hours under nitrogen protection. After the reaction was completed, the reaction solution was poured into 5 mL of water and extracted three times with ethyl acetate (5 mL * 3). The organic phases were combined and washed with saturated brine, anhydrous Na2SO4 wasdried, concentrated by rotary evaporation under reduced pressure, and the crude product was obtained. The target compound TED was prepared by thin-layer chromatography on a silica gel plate with the polarity of the developing agent (DCM / MeOH = 10/1).
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