Home Cart 0 Sign in  

[ CAS No. 204005-46-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 204005-46-9
Chemical Structure| 204005-46-9
Structure of 204005-46-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 204005-46-9 ]

Related Doc. of [ 204005-46-9 ]

Alternatived Products of [ 204005-46-9 ]

Product Details of [ 204005-46-9 ]

CAS No. :204005-46-9 MDL No. :MFCD09763655
Formula : C15H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :WUWDLXZGHZSWQZ-WQLSENKSSA-N
M.W : 238.28 Pubchem ID :5329098
Synonyms :
SU5416;NSC 696819;VEGFR 2 Kinase Inhibitor;Sugen 5416;Semaxanib

Calculated chemistry of [ 204005-46-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.13
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.42
TPSA : 44.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 3.96
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.127 mg/ml ; 0.000534 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.199 mg/ml ; 0.000836 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.43
Solubility : 0.000889 mg/ml ; 0.00000373 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 204005-46-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 204005-46-9 ]

* 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 [ 204005-46-9 ]
  • Downstream synthetic route of [ 204005-46-9 ]

[ 204005-46-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2199-58-8 ]
  • [ 59-48-3 ]
  • [ 204005-46-9 ]
YieldReaction ConditionsOperation in experiment
10.4 g With piperidine In methanol at 65℃; To a solution of 2-formyl-3,5-dimethylpyrrole (compound 27, 7.17 g) and indolin-2-one (5.0 g) in methanol (100 mL) was added piperidine (1.0 mL). The mixture was stirred at 65 °C overnight. After cooling down to room temperature, the resulting solid gave desired compound 29 (10.4 g) as a yellow solid.
Reference: [1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 10, p. 3086 - 3095
Same Skeleton Products
Historical Records