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[ CAS No. 87269-97-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 87269-97-4
Chemical Structure| 87269-97-4
Structure of 87269-97-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 87269-97-4 ]

CAS No. :87269-97-4 MDL No. :MFCD00865787
Formula : C21H28N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :KEDYTOTWMPBSLG-HILJTLORSA-N
M.W : 388.46 Pubchem ID :5464096
Synonyms :
HOE 498 diacid;Ramipril diacid;HOE498 diacid, HOE-498 diacid, Ramipril diacid

Calculated chemistry of [ 87269-97-4 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 107.83
TPSA : 106.94 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 0.69
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : -0.67
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.25
Solubility : 2.2 mg/ml ; 0.00565 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 1.19 mg/ml ; 0.00307 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.431 mg/ml ; 0.00111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.83

Safety of [ 87269-97-4 ]

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 [ 87269-97-4 ]

* 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 [ 87269-97-4 ]

[ 87269-97-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 87333-19-5 ]
  • [ 87269-97-4 ]
YieldReaction ConditionsOperation in experiment
With recombinant human carboxylesterase 1; water; In aq. phosphate buffer; at 37℃; for 0.133333h;Enzymatic reaction;Kinetics; General procedure: Michaelis-Menten kinetic parameters were determined forTPL, RPL, and EPL in recombinant human CES1. An initial study wasperformed to establish time and protein linearity of the reactions by measuringproduct formed at several time points (5, 10, 15, 20, and 30 minutes) usingthree protein concentrations (50, 100, and 150 mg/ml). Final protein andsubstrate concentrations, as well as incubation times, were selected such thata quantifiable amount of hydrolysis product was formed and so that thesampling was done in the linear range of the reactions. No more than 20% ofsubstrate was hydrolyzed at the time of sampling. Substrate concentrationswere 0.2-4 mM for TPL, 0.1-4 mM for RPL, and 0.05-4 mM for EPL. Finalrecombinant CES1 protein concentrations were 50 mg/ml for TPL and RPL,and 100 mg/ml for EPL. No organic solvent was present in the incubations. Thedrug and enzyme combinations were incubated in 96-well, twin.tec polymerasechain reaction plates (Eppendorf, Hamburg, Germany) in 100 mM phosphatebuffer at 37C, in a final reaction volume of 50 ml. Control incubations with noenzyme were performed for each compound. Reactions (8 minutes for RPL,10 minutes for TPL, and 20 minutes for EPL) were terminated by transferring20 ml to an equal volume of cold acetonitrile with 0.5% formic acid and thecorresponding internal standard-500 nM trandolaprilat (TPLA)-d5 for TPL orRPL, and 1,000 nM enalaprilat (EPLA)-d5 for EPL. Next, 110 ml of mobilephase was added, and the samples were centrifuged at 2,000g, 5C, for10 minutes. The supernatant was analyzed by liquid chromatography-tandemmass spectrometry as described in the analytical methods section below. Thehydrolysis rate versus the substrate concentration was plotted and fit witha standard Michaelis-Menten equation or a substrate inhibition equation, wherea second substrate molecule was treated as an uncompetitive inhibitor (Cornish-Bowden, 2012). The two fits were compared with an extra-sum-of-squaresF-test. The test compares the improvement of sum-of-squares with the morecomplicated model (the substrate inhibition model) versus the loss of degrees offreedom. The null-hypothesis was that the data were adequately described bythe standard Michaelis-Menten equation. P values , 0.05 were consideredsignificant. Nonlinear regression fitting and statistical analysis was performedwith Prism, version 6.02 (GraphPad Software, Inc., San Diego, CA). Intrinsicclearance (CLint) was calculated by dividing Vmax by Km.
  • 2
  • [ 87333-19-5 ]
  • [ 87269-97-4 ]
  • ramipril diketopiperazine [ No CAS ]
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