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[ CAS No. 7497-07-6 ] {[proInfo.proName]}

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Chemical Structure| 7497-07-6
Chemical Structure| 7497-07-6
Structure of 7497-07-6 * Storage: {[proInfo.prStorage]}

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D. Vieira ; J. Barralet ; E. J. Harvey , et al. DOI: PubMed ID:

Abstract: Matrix metalloproteinases (MMPs) are essential proteins acting directly in the breakdown of the extra cellular matrix and so in cancer invasion and metastasis. Given its impact on tumor angiogenesis, monitoring MMP-14 provides strategic insights on cancer severity and treatment. In this work, we report a new approach to improve the electrochemical interaction of the MMP-14 with the electrode surface while preserving high specificity. This is based on the detection of the hemopexin (PEX) domain of MMP-14, which has a greater availability with a stable and low-cost commercial molecule, as a recognition element. This molecule, called NSC-405020, is specific of the PEX domain of MMP-14 within the binding pocket. Through the covalent grafting of the NSC-405020 molecule on carbon nanotubes (CNTs), we were able to detect and quantify MMP-14 using electrochemical impedance spectroscopy with a linear range of detection of 10 ng?mL?1 to 100 ng?mL?1, and LOD of 7.5 ng?mL?1. The specificity of the inhibitory small molecule was validated against the PEX domain of MMP-1. The inhibitor loaded CNTs system showed as a desirable candidate to become an alternative to the conventional recognition bioelements for the detection of MMP-14.

Keywords: MMP-14 ; electrochemical detection ; PEX domain ; CNT ; surface modification ; cancer

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Product Details of [ 7497-07-6 ]

CAS No. :7497-07-6 MDL No. :MFCD02006898
Formula : C12H15Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :ARDYECYBETXQFD-UHFFFAOYSA-N
M.W : 260.16 Pubchem ID :346721
Synonyms :
Chemical Name :3,4-Dichloro-N-(pentan-2-yl)benzamide

Calculated chemistry of [ 7497-07-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.69
TPSA : 29.1 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 4.89
Log Po/w (WLOGP) : 3.91
Log Po/w (MLOGP) : 3.79
Log Po/w (SILICOS-IT) : 3.95
Consensus Log Po/w : 3.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.48
Solubility : 0.00859 mg/ml ; 0.000033 mol/l
Class : Moderately soluble
Log S (Ali) : -5.24
Solubility : 0.00151 mg/ml ; 0.0000058 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.26
Solubility : 0.00141 mg/ml ; 0.00000543 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 7497-07-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7497-07-6 ]

* 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 [ 7497-07-6 ]
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