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[ CAS No. 503612-47-3 ] {[proInfo.proName]}

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Chemical Structure| 503612-47-3
Chemical Structure| 503612-47-3
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Product Citations

Product Citations

Marino-Ocampo, Nory ; Rodriguez, Diego F. ; Guerra Diaz, Daniel , et al. DOI: PubMed ID:

Abstract: Direct FXa inhibitors are an important class of bioactive mols. (rivaroxaban, apixaban, edoxaban, and betrixaban) applied for thromboprophylaxis in diverse cardiovascular pathologies. The interaction of active compounds with human serum albumin (HSA), the most abundant protein in blood plasma, is a key research area and provides crucial information about drugs' pharmacokinetics and pharmacodynamic properties. This research focuses on the study of the interactions between HSA and four com. available direct oral FXa inhibitors, applying methodologies including steady-state and time-resolved fluorescence, isothermal titration calorimetry (ITC), and mol. dynamics. The HSA complexation of FXa inhibitors was found to occur via static quenching, and the complex formation in the ground states affects the fluorescence of HSA, with a moderate binding constant of 104 M-1. However, the ITC studies reported significantly different binding constants (103 M-1) compared with the results obtained through spectrophotometric methods. The suspected binding mode is supported by mol. dynamics simulations, where the predominant interactions were hydrogen bonds and hydrophobic interactions (mainly π-π stacking interactions between the Ph ring of FXa inhibitors and the indole moiety of Trp214). Finally, the possible implications of the obtained results regarding pathologies such as hypoalbuminemia are briefly discussed.

Keywords: FXa inhibitors ; human serum albumin ; fluorescence ; isothermal titration calorimetry ; molecular modeling ; direct oral FXa inhibitors ; commercially available FXa inhibitors ; apixaban ; rivaroxaban ; edoxaban ; betrixaban

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Product Details of [ 503612-47-3 ]

CAS No. :503612-47-3 MDL No. :MFCD11977295
Formula : C25H25N5O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QNZCBYKSOIHPEH-UHFFFAOYSA-N
M.W : 459.50 Pubchem ID :10182969
Synonyms :
BMS-562247-01
Chemical Name :1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide

Calculated chemistry of [ 503612-47-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.28
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 132.7
TPSA : 110.76 ?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) : -7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.6
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.14
Solubility : 0.0333 mg/ml ; 0.0000724 mol/l
Class : Moderately soluble
Log S (Ali) : -4.2
Solubility : 0.0289 mg/ml ; 0.0000629 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.7
Solubility : 0.000925 mg/ml ; 0.00000201 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 503612-47-3 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P260-P264-P270-P314-P501 UN#:N/A
Hazard Statements:H372 Packing Group:N/A
GHS Pictogram:
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