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[ CAS No. 1047644-62-1 ] {[proInfo.proName]}

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Chemical Structure| 1047644-62-1
Chemical Structure| 1047644-62-1
Structure of 1047644-62-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1047644-62-1 ]

CAS No. :1047644-62-1 MDL No. :MFCD26961098
Formula : C18H17Cl2FN4OS Boiling Point : -
Linear Structure Formula :- InChI Key :AFJRDFWMXUECEW-LBPRGKRZSA-N
M.W : 427.32 Pubchem ID :46843057
Synonyms :
GSK2110183;LAE002

Calculated chemistry of [ 1047644-62-1 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.22
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 106.58
TPSA : 101.18 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 4.31
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 5.08
Consensus Log Po/w : 3.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.96
Solubility : 0.00468 mg/ml ; 0.0000109 mol/l
Class : Moderately soluble
Log S (Ali) : -5.79
Solubility : 0.000701 mg/ml ; 0.00000164 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.01
Solubility : 0.0000419 mg/ml ; 0.0000000979 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.76

Safety of [ 1047644-62-1 ]

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 [ 1047644-62-1 ]

* 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.

  • Upstream synthesis route of [ 1047644-62-1 ]
  • Downstream synthetic route of [ 1047644-62-1 ]

[ 1047644-62-1 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 1047645-80-6 ]
  • [ 1047644-62-1 ]
Reference: [1] Patent: WO2008/98104, 2008, A1, . Location in patent: Page/Page column 191-192
[2] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 2
  • [ 24065-33-6 ]
  • [ 1047644-62-1 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
[2] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 3
  • [ 35475-03-7 ]
  • [ 1047644-62-1 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
[2] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 4
  • [ 1047644-88-1 ]
  • [ 1047644-62-1 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 5
  • [ 1047630-52-3 ]
  • [ 1047644-62-1 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 6
  • [ 114873-01-7 ]
  • [ 1047644-62-1 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 7
  • [ 944470-56-8 ]
  • [ 1047644-62-1 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 8
  • [ 1201923-48-9 ]
  • [ 1047644-62-1 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 9
  • [ 1047630-72-7 ]
  • [ 1047644-62-1 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 10
  • [ 1047644-62-1 ]
  • [ 1047645-82-8 ]
YieldReaction ConditionsOperation in experiment
73.6% With hydrogenchloride In 1,4-dioxane; tert-butyl methyl ether; acetonitrile at 40 - 42℃; Preparation of: CrystallineN-{(1S)-2-Amino-1-[(3-fluorophenyl)methyl]ethyl}-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide hydrochloride5 mL of MTBE was added to 213.9 mg of N-{(1S)-2-amino-1-[(3-fluorophenyl)methyl]ethyl}-5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide amorphous free-base (0.500 mMol.). The mixture was heated to 40° C. with magnetic stirring for 1 hour. A solution of 4M HCl in 1,4-dioxane (1 eq; 125.1 uL) was added in four equal portions. After addition of the first portion (0.25 eq), the mixture was heated to 42° C. and 1 mL of acetonitrile was added to dissolve all of the solid material. After the remainder of the HCl solution was added, some solid material appeared. The slurry was stirred at 42° C. for 4 hours, then was cooled slowly to 22° C. overnight with 90 minute holds at 35° C., 30° C., and 25° C. The white solid material was filtered and dried at 50° C. under vacuum with a slow nitrogen bleed overnight. The yield was 73.6percent (0.3685 mmol; 170.90 mg) of the HCl salt. The solid was found to be 1:1 stoichiometric HCl salt by ion chromatography, and to be crystalline by the Powder X-Ray Diffraction (PXRD) pattern depicted in FIG. 2 and as characterized by diffraction peaks below, and to have a melting point of 211° C.PXRD Peaks (Values Given in Degrees Two-Theta with d-Spacing in Parenthesis): 7.2(12.20) 14.4(6.16) 17.9(4.94) 18.5(4.79) 20.8(4.26) 21.5(4.12) 22.4(3.96) 22.9(3.88) 23.7(3.75) 24.5(3.63) 24.7(3.61) 25.1(4.12) 25.7(3.46) 27.3(3.26) 28.2(3.16) 28.8(3.10) 30.4(2.94) 32.4(2.76) 32.7(2.73) 35.2(2.55) 36.1(2.48) 40.0(2.25) 41.3(2.18) 41.7(2.16) Instrument: PANalytical X'Pert-Pro MPD with Johansson Kα1 monochromator, using X'Celerator detector Key Operating Parameters:Radiation: Cu (Kα1), 1.540598 angstroms (monochromatic)Detector: X'CeleratorTension: 45 kVCurrent: 40 mAStart angle: 2.0° 2ψ End angle: 52.0° 2ψ Step size: 0.02° Time/step: 40.0 secScan speed: 0.05°/sec Incident beam: 2° fixed anti-scatter slit, and programmable divergence slit Diffracted beam: 0.02 rad soller slit, and programmable anti-scatter slit Samples prepared on silicon zero background sample holder.
Reference: [1] Patent: US2010/197754, 2010, A1, . Location in patent: Page/Page column 8-9
[2] Patent: WO2008/98104, 2008, A1, . Location in patent: Page/Page column 191-192
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