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[ CAS No. 36953-40-9 ] {[proInfo.proName]}

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Chemical Structure| 36953-40-9
Chemical Structure| 36953-40-9
Structure of 36953-40-9 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Ouellette, Vincent ; Bouzriba, Chahrazed ; Alvarez, Atziri Corin Chavez , et al. DOI:

Abstract: We developed first-in-class antimitotic prodrugs phenyl 4-(2-oxo-alkylimidazolidin-1-yl)benzenesulfonates (PAIB-SOs) bioactivated by cytochrome (CYP) 1A1 that are highly selective toward several breast cancer cells. However, they show sparingly water solubility. Therefore, we replaced their phenyl ring B with a substituted pyridinyl group preparing novel pyridinyl 4-(2-oxo-3-alkylimidazolidin-1-yl)benzenesulfonates (PYRAIB-SOs) and their hydrochloride salts. Our results evidence that PYRAIB-SO hydrochloride salts show higher water solubility compared to their neutral and PAIB-SO counterparts by up to 625-fold. PYRAIB-SOs with a nitrogen atom at position 3 of the pyridinyl ring exhibited strong antiproliferative activity (IC50: 0.03-3.3 μM) and high selectivity (8-> 1250) toward sensitive CYP1A1-positive breast cancer cells and cells stably transfected with CYP1A1. They induce cell cycle arrest in the G2/M phase and disrupt microtubule dynamic assembly. Enzymatic assays confirmed that CYP1A1 metabolizes PYRAIB-SOs into their active form with in vitro hepatic half-lives (55-120 min) in rodent and human liver microsomes. Overall, this will allow to increase drug concentration for in vivo studies.

Keywords: Anticancer agents ; Antimitotics ; Antimicrotubule agents ; CYP1A1-activated prodrugs ; Pyridinyl 4-(2-oxo-alkylimidazolidin-1-yl)benzenesulfonates ; PYRAIB-SOs ; Pyridinyl 4-(2-oxoimidazolidin-1-yl)benzenesulfonates ; PYRIB-SOs ; Phenyl 4-(2-oxo-alkylimidazolidin-1-yl)benzenesulfonates ; PAIB-SOs

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Product Details of [ 36953-40-9 ]

CAS No. :36953-40-9 MDL No. :MFCD00234040
Formula : C5H4BrNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :GGXSDQDNOMWAFV-UHFFFAOYSA-N
M.W : 174.00 Pubchem ID :2762840
Synonyms :

Calculated chemistry of [ 36953-40-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.96
TPSA : 33.12 ?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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.644 mg/ml ; 0.0037 mol/l
Class : Soluble
Log S (Ali) : -1.82
Solubility : 2.61 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.876 mg/ml ; 0.00504 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 36953-40-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 36953-40-9 ]

* 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 [ 36953-40-9 ]

[ 36953-40-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 36953-40-9 ]
  • [ 894807-98-8 ]
  • 2-(1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazol-4-yl)pyridin-4-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
91.1% With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; water; at 90℃; for 0.5h; Step 1: To solution of 2-bromopyridin-4-ol (0.4 g, 2 mmol) and <strong>[894807-98-8]4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazole</strong> (0.99 g, 3 mmol) in Dioxane/H2O (3 ml/1.5 ml) was added PEPSI-IPr catalyst (0.078 g, 0.115 mmol) and followed by the addition of Cs2CO3 (1.65 g, 5 mmol). The reaction mixture was stirred at 90° C. for 30 minutes. The reaction mixture was diluted with EtOAc and washed with HCl (1N). Two phases were separated and the aqueous phase was extracted with EtOAc (3×). Organic phase were combined and concentrated down under vacuo. The residue was purified by silicone gel column. And 2-(1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazol-4-yl)pyridin-4-ol was obtained (0.61 g, 91.1percent).
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