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[ CAS No. 1174161-86-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1174161-86-4
Chemical Structure| 1174161-86-4
Structure of 1174161-86-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1174161-86-4 ]

CAS No. :1174161-86-4 MDL No. :MFCD30187512
Formula : C28H29ClF2N5O10P Boiling Point : -
Linear Structure Formula :- InChI Key :SDCKZXWUASKHNF-UHFFFAOYSA-N
M.W : 699.98 Pubchem ID :119081412
Synonyms :
c-Met inhibitor 2;Metatinib anhydrous
Chemical Name :2-Amino-2-(hydroxymethyl)propane-1,3-diol (3-((4-((2-amino-3-chloropyridin-4-yl)oxy)-3-fluorophenyl)carbamoyl)-5-(4-fluorophenyl)-4-oxopyridin-1(4H)-yl)methyl phosphate

Calculated chemistry of [ 1174161-86-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 47
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.18
Num. rotatable bonds : 12
Num. H-bond acceptors : 14.0
Num. H-bond donors : 8.0
Molar Refractivity : 164.9
TPSA : 262.52 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -12.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : -2.95
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 0.88

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 5.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -1.91
Solubility : 8.67 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (Ali) : -2.0
Solubility : 6.95 mg/ml ; 0.00993 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.58
Solubility : 0.0000184 mg/ml ; 0.0000000262 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.47

Safety of [ 1174161-86-4 ]

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 [ 1174161-86-4 ]

* 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.

  • Downstream synthetic route of [ 1174161-86-4 ]

[ 1174161-86-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1174161-94-4 ]
  • [ 77-86-1 ]
  • [ 1174161-86-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: di-tert-butyl (3-(4-(3-chloro-2-(diphenylmethyleneamino)pyridin-4-yloxy)-3-fluorophenylcarbamoyl)-5-(4-fluorophenyl)-4-oxopyridin-1(4H)-yl)methyl phosphate With trifluoroacetic acid In dichloromethane at 0 - 20℃; Stage #2: With water In dichloromethane at 20℃; for 6h; Stage #3: 2-amino-2-hydroxymethyl-1,3-propanediol In ethanol at 75℃; 14 To a 50 mL round bottom flask was added di-tert-butyl (3-(4-(3-chloro-2- (diphenylmethyleneamino)pyridin-4-yloxy)-3-fluorophenylcarbamoyl)-5-(4- fluorophenyl)-4-oxopyridin-l(4H)-yl)methyl phosphate (1 g, 1.17 mmol) and CH2CI2 (1 mL). The mixture was cooled to 00C and then trifluoroacetic acid (1 mL) was added. The reaction mixture was allowed to warm to 200C. HPLC indicated that the di-tert-butylphosphate hydrolyzed to the acid. Water (0.1 mL) was added at 200C and the mixture was stirred at 200C for 6 h. The mixture became a thick slurry. Toluene (5 mL) was added and then concentrated to approximately 1 mL to remove excess trifluoroacetic acid, CH2Cl2, and water. This was repeated twice. EtOH (30 mL, 100%) was added which produced a cloudy suspension. The suspension was heated to 75°C and concentrated aqueous Trisamine solution (2-amino-2- hydroxymethyl- 1,3 -propanediol) was added to produce a pH -7.3. The solution then becomes clear and bis-trisamine seeds were added at 75°C and the suspension was aged for 4 h at 75°C. The suspension was cooled to 200C and was aged for 2 h. Crystalline solids were collected by filtration and dried under vacuum at 55°C to afford the bis-trisamine salt.
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