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[ CAS No. 639089-54-6 ] {[proInfo.proName]}

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Chemical Structure| 639089-54-6
Chemical Structure| 639089-54-6
Structure of 639089-54-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 639089-54-6 ]

CAS No. :639089-54-6 MDL No. :MFCD13185152
Formula : C23H28N8OS Boiling Point : -
Linear Structure Formula :- InChI Key :GCIKSSRWRFVXBI-UHFFFAOYSA-N
M.W : 464.59 Pubchem ID :5494449
Synonyms :
VX 680;MK-0457;VE465

Calculated chemistry of [ 639089-54-6 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.39
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 137.33
TPSA : 127.37 Ų

Pharmacokinetics

GI absorption : High
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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 3.41
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.72
Solubility : 0.00881 mg/ml ; 0.000019 mol/l
Class : Moderately soluble
Log S (Ali) : -5.76
Solubility : 0.000799 mg/ml ; 0.00000172 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.7
Solubility : 0.0000921 mg/ml ; 0.000000198 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.68

Safety of [ 639089-54-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 639089-54-6 ]

* 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 [ 639089-54-6 ]
  • Downstream synthetic route of [ 639089-54-6 ]

[ 639089-54-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 109-01-3 ]
  • [ 639090-55-4 ]
  • [ 639089-54-6 ]
YieldReaction ConditionsOperation in experiment
66% at 110℃; for 2 h; Compound D (2.373 g, 5.92 mmol) was treated with N-methylpiperazine (10 ml) and the mixture stirred at 110° for 2 hours. The excess N-methylpiperazine was removed in vacuo then the residue was dissolved in ethyl acetate, washed with aqueous sodium bicarbonate solution, dried over magnesium sulphate, and concentrated. The residue was crystallised from methanol to give colourless crystals of desired product I (1.82 g, 66percent), 1H-NMR DMSOd6, δ 0.81 (4H, d), 1.79 (IH, m), 2.01 (3H, s), 2.18 (3H, s), 2.30 (4H, m), 3.35 (masked signal), 5.42 (IH, s), 6.02 (IH, br s), 7.47 (2H, d), 7.69 (2H, d), 9.22 (IH, s), 10.39 (IH, s), 11.69 (IH5 s).
66% at 110℃; for 2 h; Compound D (2.373 g, 5.92 mmol) was treated with N-methylpiperazine (10 ml) and the mixture stirred at 110° for 2 hours. The excess N-methylpiperazine was removed in vacuo then the residue was dissolved in ethyl acetate, washed with aqueous sodium bicarbonate solution, dried over magnesium sulphate, and concentrated. The residue was crystallised from methanol to give colourless crystals of desired product I (MK-0457) (1.82 g, 66percent), 1H-NMR DMSO-d6, δ 0.81 (4H, d), 1.79 (IH, m), 2.01 (3H, s), 2.18 (3H, s), 2.30 (4H, m), 3.35 (masked signal), 5.42 (IH, s), 6.02 (IH, br s), 7.47 (2H, d), 7.69 (2H, d), 9.22 (IH, s), 10.39 (IH, s), 11.69 (IH, s).
66% at 110℃; for 2 h; Compound D (2.373 g, 5.92 mmol) was treated with N-methylpiperazine (10 ml) and the mixture stirred at [110 FOR] 2 hours. The excess N-methylpiperazine was removed in vacuo then the residue was dissolved in ethyl acetate, washed with aqueous sodium bicarbonate solution, dried over magnesium sulphate, and concentrated. The residue was crystallised from methanol to give colourless crystals of desired product V-1 (1.82 g, [66percent),APOS;H-NMR] [DMSO-D6, (3] 0.81 [(4H,] d), 1.79 [(1H,] m), 2.01 [(3H,] s), 2.18 [(3H,] s), 2.30 (4H, m), 3.35 (masked signal), 5.42 [(1 H,] s), 6.02 [(1 H,] br s), 7.47 [(2H,] d), 7.69 (2H, d), 9.22 [(1 H,] s), 10.39 (lH, s), 11.69 (1H, s).
Reference: [1] Patent: WO2007/14250, 2007, A2, . Location in patent: Page/Page column 19
[2] Patent: WO2008/13807, 2008, A2, . Location in patent: Page/Page column 7
[3] Patent: WO2004/833, 2003, A1, . Location in patent: Page 46
[4] Patent: US2009/105270, 2009, A1,
  • 2
  • [ 639090-54-3 ]
  • [ 639089-54-6 ]
Reference: [1] Patent: WO2004/833, 2003, A1,
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