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[ CAS No. 1073154-85-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1073154-85-4
Chemical Structure| 1073154-85-4
Structure of 1073154-85-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1073154-85-4 ]

CAS No. :1073154-85-4 MDL No. :MFCD25977806
Formula : C20H21F3N8O3S Boiling Point : -
Linear Structure Formula :- InChI Key :FWLMVFUGMHIOAA-UHFFFAOYSA-N
M.W : 510.49 Pubchem ID :25117126
Synonyms :
VS-6063;PF-04554878

Calculated chemistry of [ 1073154-85-4 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.25
Num. rotatable bonds : 10
Num. H-bond acceptors : 10.0
Num. H-bond donors : 3.0
Molar Refractivity : 122.13
TPSA : 150.48 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 0.94
Consensus Log Po/w : 1.84

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.121 mg/ml ; 0.000236 mol/l
Class : Soluble
Log S (Ali) : -4.2
Solubility : 0.0326 mg/ml ; 0.0000638 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.57
Solubility : 0.0000137 mg/ml ; 0.0000000269 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.71

Safety of [ 1073154-85-4 ]

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 [ 1073154-85-4 ]

* 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 [ 1073154-85-4 ]
  • Downstream synthetic route of [ 1073154-85-4 ]

[ 1073154-85-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1073160-19-6 ]
  • [ 1073154-85-4 ]
YieldReaction ConditionsOperation in experiment
78% With N-ethyl-N,N-diisopropylamine In 1,1-dichloroethane; <i>tert</i>-butyl alcohol at 80℃; for 9 h; Example 15; Preparation of 4-(4-[(3-methanesulfonyl-methyl-amino)-pyrazin-2-ylmethyl]-amino}-5-(trifluoromethyl)-pyrimidin-2-ylamino)-N-methyl-benzamide (15) Step 1. A suspension of B20 (0.3 mmol), B2 (0.3 mmol), and diisopropylethyl amine (0.9 mmol) in 1:1 (v:v) DCE/tBuOH was mixed at 80° C. for 9 hours. The mixture was allowed to cool to 25° C., and it was mixed at 25° C. for 20 hours. The mixture was then treated with 9:1 (v:v) ether/ethanol. The solids were collected and washed with water to provide 15. Yield: 0.23 mmol, 78percent. HPLC (KDC 10-90) 3.526 min. 1H NMR (500 MHz, d6-DMSO) δ ppm 9.83 (s, 1H), 8.69 (d, J=2.59 Hz, 1H), 8.58 (d, J=2.59 Hz, 1H), 8.31 (s, 1H), 8.20 (d, J=4.67 Hz, 1H), 7.58-7.70 (m, 3H), 7.41 (t, J=5.18 Hz, 1H), 5.00 (d, J=5.18 Hz, 2H), 3.23 (s, 3H), 3.20 (s, 3H), 2.75 (d, J=4.15 Hz, 3H). FAK IC50: <0.000595 μM (Table 1, Example 317)
Reference: [1] Patent: US2009/54395, 2009, A1, . Location in patent: Page/Page column 53
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