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[ CAS No. 4985-92-6 ] {[proInfo.proName]}

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Chemical Structure| 4985-92-6
Chemical Structure| 4985-92-6
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Product Citations

Product Citations

Nicholas O. Schneider ; Kendra Gilreath ; Daniel J. Burkett , et al. DOI:

Abstract: Glycogen synthase kinase-3 (GSK-3) is a serine/threonine kinase which plays a center role in the phosphorylation of a wide variety of proteins, generally leading to their inactivation. As such, GSK-3 is viewed as a therapeutic target. An ever-increasing number of small organic molecule inhibitors of GSK-3 have been reported. Phenylmethylene hydantoins are known to exhibit a wide range of inhibitory activities including for GSK-3β. A family of fourteen 2-heterocycle substituted methylene hydantoins (14, 17–29) were prepared and evaluated for the inhibition of GSK-3β at 25 μM. The IC50 values of five of these compounds was determined; the two best inhibitors are 5-[(4′-chloro-2-pyridinyl)methylene]hydantoin (IC50 = 2.14 ± 0.18 μM) and 5-[(6′-bromo-2-pyridinyl)methylene]hydantoin (IC50 = 3.39 ± 0.16 μM). The computational docking of the compounds with GSK-3β (pdb 1q41) revealed poses with hydrogen bonding to the backbone at Val135. The 5-[(heteroaryl)methylene]hydantoins did not strongly inhibit other metalloenzymes, demonstrating poor inhibitory activity against matrix metalloproteinase-12 at 25 μM and against human carbonic anhydrase at 200 μM, and were not inhibitors for Staphylococcus aureus pyruvate carboxylase at concentrations >1000 μM.

Keywords: nitrogen heterocycles ; glycogen synthase kinase 3β ; computational docking

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Product Details of [ 4985-92-6 ]

CAS No. :4985-92-6 MDL No. :MFCD07367942
Formula : C7H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :SARODJOLCPBJHK-UHFFFAOYSA-N
M.W : 121.14 Pubchem ID :10464339
Synonyms :
Chemical Name :5-Methylpicolinaldehyde

Calculated chemistry of [ 4985-92-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.59
TPSA : 29.96 ?2

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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.16 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.0 mg/ml ; 0.0413 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.31
Solubility : 0.589 mg/ml ; 0.00486 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 4985-92-6 ]

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 [ 4985-92-6 ]

* 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 [ 4985-92-6 ]

[ 4985-92-6 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 4985-92-6 ]
  • [ 4434-13-3 ]
  • 2
  • [ 55876-82-9 ]
  • [ 4985-92-6 ]
  • 3
  • [ 4985-92-6 ]
  • [ 2065-66-9 ]
  • [ 3883-39-4 ]
  • 4
  • [ 4985-92-6 ]
  • [RuCl2(hexamethylbenzene)]2 [ No CAS ]
  • [ 109903-35-7 ]
  • C27H35ClN3O2RuS(1+)*Cl(1-) [ No CAS ]
  • 5
  • [ 4985-92-6 ]
  • [ 88946-80-9 ]
  • [ 109903-35-7 ]
  • C30H41ClN3O2RuS(1+)*Cl(1-) [ No CAS ]
  • 6
  • [ 4985-92-6 ]
  • [ 37366-09-9 ]
  • [ 109903-35-7 ]
  • C21H23ClN3O2RuS(1+)*Cl(1-) [ No CAS ]
  • 7
  • [ 4985-92-6 ]
  • [ 52462-27-8 ]
  • [ 109903-35-7 ]
  • C22H25ClN3O2RuS(1+)*Cl(1-) [ No CAS ]
  • 8
  • [ 4985-92-6 ]
  • [ 52462-29-0 ]
  • [ 109903-35-7 ]
  • C25H31ClN3O2RuS(1+)*Cl(1-) [ No CAS ]
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