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[ CAS No. 162520-00-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 162520-00-5
Chemical Structure| 162520-00-5
Structure of 162520-00-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 162520-00-5 ]

CAS No. :162520-00-5 MDL No. :
Formula : C22H30O2S Boiling Point : -
Linear Structure Formula :- InChI Key :WUILNKCFCLNXOK-CFBAGHHKSA-N
M.W : 358.54 Pubchem ID :5469318
Synonyms :
S-Farnesylthiosalicylic acid;Farnesyl Thiosalicylic Acid;FTS

Calculated chemistry of [ 162520-00-5 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.41
Num. rotatable bonds : 10
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 111.0
TPSA : 62.6 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.04
Log Po/w (XLOGP3) : 7.17
Log Po/w (WLOGP) : 6.9
Log Po/w (MLOGP) : 5.57
Log Po/w (SILICOS-IT) : 6.31
Consensus Log Po/w : 6.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.1
Solubility : 0.000286 mg/ml ; 0.000000799 mol/l
Class : Poorly soluble
Log S (Ali) : -8.31
Solubility : 0.00000177 mg/ml ; 0.0000000049 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.68
Solubility : 0.000751 mg/ml ; 0.00000209 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.48

Safety of [ 162520-00-5 ]

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 [ 162520-00-5 ]

* 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 [ 162520-00-5 ]

[ 162520-00-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 27431-62-5 ]
  • salirasib [ No CAS ]
  • [ 1402249-35-7 ]
YieldReaction ConditionsOperation in experiment
92.7% Stage #1: salirasib With 1,1'-carbonyldiimidazole In tetrahydrofuran at 30 - 40℃; for 2h; Stage #2: 4-(diethylamino)butylamine In tetrahydrofuran at 20℃; 3 Synthesis of compound 5: a mixture of compound (m) (3.59 g, 11.0 mmol) and CDI (2.33 g, 14.3 mmol, 1.30 eq.) in THF (40.0 mL) was stirred at 30-40 °C for 2 h. Compound (m) (2.38 g, 16.5 mmol, 1.5 eq.) in THF (15 mL) was added to the mixture at room temperature slowly. The resulting mixture was stirred at room temperature overnight togive a clear yellowish solution. After the reaction was complete as monitored by HPLC, solvent was evaporated under reduced pressure. Then DCM (100 mL) and H20 (30.0 mL) were added to the reaction mixture. The aqueous layer was extracted with DCM (40.0 mL x 3). The combined organic layer was washed with H20 (40.0 mL x 3), brine (30.0 mL), dried over Mg504, evaporated and purified by flash chromatography (0% -15% MeOHIDCM) toafford compound 5 (4.95 g) in 92.7% yield.
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