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[ CAS No. 22071-15-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 22071-15-4
Chemical Structure| 22071-15-4
Structure of 22071-15-4 * Storage: {[proInfo.prStorage]}
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Product Citations

Tonduru, Arun Kumar ; Maljaei, Seyed Hamed ; Adla, Santosh Kumar , et al. DOI: PubMed ID:

Abstract: OATP1C1 (organic anion-transporting polypeptide 1C1) transports thyroid hormones, particularly thyroxine (T4), into human astrocytes. In this study, we investigated the potential of utilizing OATP1C1 to improve the delivery of anti-inflammatory drugs into glial cells. We designed and synthesized eight novel prodrugs by incorporating T4 and 3,5-diiodo-L-tyrosine (DIT) as promoieties to selected anti-inflammatory drugs. The prodrug uptake in OATP1C1-expressing human U-87MG glioma cells demonstrated higher accumulation with T4 promoiety compared to those with DIT promoiety or the parent drugs themselves. In silico models of OATP1C1 suggested dynamic binding for the prodrugs, wherein the pose changed from vertical to horizontal. The predicted binding energies correlated with the transport profiles, with T4 derivatives exhibiting higher binding energies when compared to prodrugs with a DIT promoiety. Interestingly, the prodrugs also showed utilization of oatp1a4/1a5/1a6 in mouse primary astrocytes, which was further supported by docking studies and a great potential for improved brain drug delivery.

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Product Details of [ 22071-15-4 ]

CAS No. :22071-15-4 MDL No. :MFCD00055790
Formula : C16H14O3 Boiling Point : -
Linear Structure Formula :HO2CCH(CH3)C6H4C(O)C6H5 InChI Key :DKYWVDODHFEZIM-UHFFFAOYSA-N
M.W : 254.28 Pubchem ID :3825
Synonyms :
RP-19583;2-(3-benzoylphenyl)Propionic Acid;(R,S)-Ketoprofen;(±)-Ketoprofen
Chemical Name :2-(3-Benzoylphenyl)propanoic acid

Calculated chemistry of [ 22071-15-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.67
TPSA : 54.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.066 mg/ml ; 0.00026 mol/l
Class : Soluble
Log S (Ali) : -3.93
Solubility : 0.0298 mg/ml ; 0.000117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.68
Solubility : 0.00535 mg/ml ; 0.000021 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.57

Safety of [ 22071-15-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22071-15-4 ]

* 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.

  • Upstream synthesis route of [ 22071-15-4 ]
  • Downstream synthetic route of [ 22071-15-4 ]

[ 22071-15-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 22071-15-4 ]
  • [ 492-37-5 ]
  • [ 121-71-1 ]
  • [ 56911-50-3 ]
Reference: [1] RSC Advances, 2018, vol. 8, # 19, p. 10541 - 10548
  • 2
  • [ 21288-34-6 ]
  • [ 74-88-4 ]
  • [ 22071-15-4 ]
  • [ 22071-22-3 ]
Reference: [1] Farmaco, Edizione Scientifica, 1980, vol. 35, # 8, p. 684 - 690
  • 3
  • [ 22071-15-4 ]
  • [ 66067-43-4 ]
  • [ 28286-79-5 ]
  • [ 66067-44-5 ]
  • [ 67173-18-6 ]
Reference: [1] Journal of Mass Spectrometry, 2011, vol. 46, # 4, p. 391 - 401
  • 4
  • [ 22071-15-4 ]
  • [ 56338-25-1 ]
  • [ 137474-24-9 ]
  • [ 586-42-5 ]
  • [ 579-18-0 ]
  • [ 28286-79-5 ]
  • [ 67173-18-6 ]
Reference: [1] Journal of Mass Spectrometry, 2011, vol. 46, # 4, p. 391 - 401
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