Home Cart 0 Sign in  

[ CAS No. 1005342-46-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1005342-46-0
Chemical Structure| 1005342-46-0
Structure of 1005342-46-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1005342-46-0 ]

Related Doc. of [ 1005342-46-0 ]

Alternatived Products of [ 1005342-46-0 ]

Product Details of [ 1005342-46-0 ]

CAS No. :1005342-46-0 MDL No. :MFCD23160049
Formula : C26H33FN4O3S Boiling Point : -
Linear Structure Formula :- InChI Key :UFPFGVNKHCLJJO-SSKFGXFMSA-N
M.W : 500.63 Pubchem ID :24737642
Synonyms :
NVP-LCL161

Calculated chemistry of [ 1005342-46-0 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.54
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 137.6
TPSA : 119.64 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.83
Log Po/w (XLOGP3) : 4.34
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 5.0
Consensus Log Po/w : 3.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.25
Solubility : 0.00281 mg/ml ; 0.00000561 mol/l
Class : Moderately soluble
Log S (Ali) : -6.57
Solubility : 0.000136 mg/ml ; 0.000000271 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.38
Solubility : 0.000207 mg/ml ; 0.000000413 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.01

Safety of [ 1005342-46-0 ]

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 [ 1005342-46-0 ]

* 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 [ 1005342-46-0 ]
  • Downstream synthetic route of [ 1005342-46-0 ]

[ 1005342-46-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1005342-82-4 ]
  • [ 1005342-46-0 ]
YieldReaction ConditionsOperation in experiment
80%
Stage #1: With hydrogenchloride In ethyl acetate; isopropyl alcohol at 42 - 48℃; for 2.5 h;
Stage #2: With potassium carbonate In water; ethyl acetate; isopropyl alcohol at 2 - 21℃; for 0.5 h;
B6 to B7 (Compound (I))Charge a 2 L Argonaut reactor with 12O g (20 mmol) of crude B6 in 360.8 g (400 mL) of ethyl acetate. Heat the solution to 45 +/- 30C , slowly add 109.1 g (120 mL) of HCI (5-6 N) in isopropyl alcohol while maintainingtemperature at 45 +/- 30C over 30 min. Stir and hold at 45 +/- 3 0C for 2 h. Take a sample for Process Steering Control. If PSC passes, cool the reaction mixture to 18 +/- 3 0C. Slowly add this solution to a 2 L Argonaut reactor containing 82.9 g of potassium carbonate in 500 g of water while maintaining the temperature at 5 +/- 30C. Stir at 5 +/- 3°C for 30 min, add 451 g (500 mL )of ethyl acetate. Warm the solution to 20 +/- 3°C and hold at this temperature for 1 h. Separate the two layers. Keep the top layer since B7 is in this organic phase. Wash the organic layer with 286.6 g (250 mL) of brine. Separate the bottom layer (aqueous).Concentrate the top organic layer to 500 mL under vacuum at 300C. Slowly add 1368 g (2 L) of heptanes while maintaining the temperature at 30 +/- 3 0C. Cool the suspension to 18 +/- 3 0C and hold at 18 +/- 3 0C for 1 h. Filter the solids and wash the solids with 136 g ( 200 mL) of heptanes containing octastat. Dry the solids in an oven at 45 0C for 16 h to give 80 g of B7 in 80percent yield.
Reference: [1] Patent: WO2011/18474, 2011, A1, . Location in patent: Page/Page column 42
  • 2
  • [ 251349-54-9 ]
  • [ 1005342-46-0 ]
Reference: [1] Patent: WO2011/18474, 2011, A1,
  • 3
  • [ 1005342-77-7 ]
  • [ 1005342-46-0 ]
Reference: [1] Patent: WO2011/18474, 2011, A1,
  • 4
  • [ 1005342-78-8 ]
  • [ 1005342-46-0 ]
Reference: [1] Patent: WO2011/18474, 2011, A1,
Same Skeleton Products
Historical Records