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[ CAS No. 656247-17-5 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
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Chemical Structure| 656247-17-5
Chemical Structure| 656247-17-5
Structure of 656247-17-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 656247-17-5 ]

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Product Citations

Product Details of [ 656247-17-5 ]

CAS No. :656247-17-5 MDL No. :MFCD11974012
Formula : C31H33N5O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CPMDPSXJELVGJG-UHFFFAOYSA-N
M.W : 539.62 Pubchem ID :135423438
Synonyms :
BIBF 1120;Intedanib
Chemical Name :Methyl (Z)-3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxylate

Calculated chemistry of [ 656247-17-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.26
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 167.0
TPSA : 94.22 ?2

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) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.28
Log Po/w (XLOGP3) : 3.32
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.02
Solubility : 0.0052 mg/ml ; 0.00000963 mol/l
Class : Moderately soluble
Log S (Ali) : -4.97
Solubility : 0.00572 mg/ml ; 0.0000106 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.1
Solubility : 0.00000427 mg/ml ; 0.0000000079 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.24

Safety of [ 656247-17-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P260-P264-P270-P280-P301+P310+P330-P302+P352-P305+P351+P338+P310-P308+P313-P332+P313-P405-P501 UN#:2811
Hazard Statements:H301-H315-H318-H361-H372 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 656247-17-5 ]

* 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 [ 656247-17-5 ]

[ 656247-17-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 262368-30-9 ]
  • [ 1168150-46-6 ]
  • [ 656247-17-5 ]
YieldReaction ConditionsOperation in experiment
90.8% In methanol; for 8.0h;Reflux; 3-[ 1 -Methoxy- 1 -phenyl-meth-(E)-ylidene]-2-oxo-2,3 -dihydro- 1 H-indole-6-carboxylic acid methyl ester (195.0 g / 0.6304 mol) and N-(4-amino-phenyl)-N-methyl-2-(4-methyl- piperazin-l-yl)-acetamide (169.5 g / 1.025 eq) were stirred in MeOH (1753.95 ml) at reflux until complete conversion (~ 8h). The suspension was cooled to ambient temperature and than stirred at 0C for 2 hours. The precipitated product was filtered off and washed with ice cold MeOH and Et20 and dried in vacuum at 60C to obtain 309.05 g (90.8 %) of Intedanib.
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