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[ CAS No. 19952-47-7 ] {[proInfo.proName]}

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Chemical Structure| 19952-47-7
Chemical Structure| 19952-47-7
Structure of 19952-47-7 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Walczak, Juliusz Maksymilian ; Iwaszkiewicz-Grzes, Dorota ; Ziomkowska, Michalina , et al. DOI: PubMed ID:

Abstract: The group of 18 new amide derivatives of mycophenolic acid (MPA) and selected heterocyclic amines was synthesised as potential immunosuppressive agents functioning as inosine-5′-monophosphate dehydrogenase (IMPDH) uncompetitive inhibitors. The synthesis of 14 of them employed uronium-type activating system (TBTU/HOBt/DIPEA) while 4 of them concerned phosphonic acid anhydride method (T3P/Py) facilitating amides to be obtained in moderate to excellent yields without the need of phenolic group protection. Most of optimised protocols did not require complicated reaction work-ups, including chromatographic, solvent-consuming methods. The biological activity assay was performed on the T-Jurkat cell line and peripheral mononuclear blood cells (PBMCs) which are both dedicated for antiproliferative activity determination. Each of designed derivatives was characterised by reduced cytotoxicity and benzoxazole analogue (A2) revealed the most promising activity. Subsequently, an observed structure-activity relationship was discussed.

Keywords: Mycophenolic acid ; amide derivatives ; heterocycles ; benzoxazole ; IMPDH inhibition

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Product Details of [ 19952-47-7 ]

CAS No. :19952-47-7 MDL No. :MFCD00005791
Formula : C7H5ClN2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :OEQQFQXMCPMEIH-UHFFFAOYSA-N
M.W : 184.65 Pubchem ID :29872
Synonyms :

Calculated chemistry of [ 19952-47-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.03
TPSA : 67.15 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.1 mg/ml ; 0.000542 mol/l
Class : Soluble
Log S (Ali) : -3.72
Solubility : 0.0351 mg/ml ; 0.00019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.109 mg/ml ; 0.000593 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 19952-47-7 ]

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

Application In Synthesis of [ 19952-47-7 ]

* 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 [ 19952-47-7 ]
  • Downstream synthetic route of [ 19952-47-7 ]

[ 19952-47-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19952-47-7 ]
  • [ 3048-45-1 ]
Reference： [1] Chemistry - A European Journal, 2018, vol. 24, # 55, p. 14622 - 14626
[2] Chemical and Pharmaceutical Bulletin, 1997, vol. 45, # 2, p. 297 - 304
[3] Journal of Heterocyclic Chemistry, 2000, vol. 37, # 6, p. 1655 - 1658
[4] Tetrahedron, 2013, vol. 69, # 22, p. 4436 - 4444
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