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[ CAS No. 27298-97-1 ] {[proInfo.proName]}

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Chemical Structure| 27298-97-1
Chemical Structure| 27298-97-1
Structure of 27298-97-1 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Diana M. Soto-Martínez ; Garrett D. Clements ; John E. Díaza, Joy Becher , et al. DOI: PubMed ID:

Abstract: The von Hippel-Lindau (VHL) protein serves as the substrate recognition subunit of the multi-subunit Cullin-2 RING E3 ubiquitin ligase (CRL2VHL), which regulates intracellular concentrations of hypoxia inducible factors (HIFs) through a ubiquitin proteasome system (UPS) cascade. Strategic recruitment of CRL2VHL by bi- or trifunctional targeted protein degraders (e.g., PROTACs?) offers the prospect of promoting aberrant polyubiquitination and ensuing proteasomal degradation of disease-related proteins. Non-peptidic, L-hydroxyproline-bearing VHL ligands such as VH032 (1) and its chiral benzylic amine analog Me-VH032 (2), are functional components of targeted protein degraders commonly employed for this purpose. Herein, we compare two approaches for the preparation of 1 and 2 primarily highlighting performance differences between Pd(OAc)2 and Pd-PEPPSI-IPr for the key C–H arylation of 4-methylthiazole. Results from this comparison prompted the development of a unified, five-step route for the preparation of either VH032 (1) or Me-VH032 (2) in multigram quantities, resulting in yields of 56% and 61% for 1 and 2, respectively. Application of N-Boc-L-4-hydroxyproline rather than N-tert-butoxycarbonyl to shield the benzylic amine during the coupling step enhances step economy. Additionally, we identified previously undisclosed minor byproducts generated during arylation steps along with observations from amine deprotection and amidation reaction steps that may prove helpful not only for the preparation of 1 and 2, but for other VHL recruiting ligands, as well.

Purchased from AmBeed: ; ; ; ; 1448188-62-2 ; ; 3959-07-7

Product Details of [ 27298-97-1 ]

CAS No. :27298-97-1 MDL No. :MFCD00066026
Formula : C8H10BrN Boiling Point : -
Linear Structure Formula :- InChI Key :SOZMSEPDYJGBEK-LURJTMIESA-N
M.W : 200.08 Pubchem ID :852999
Synonyms :

Calculated chemistry of [ 27298-97-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.62
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.462 mg/ml ; 0.00231 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.83 mg/ml ; 0.00916 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0934 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 27298-97-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 27298-97-1 ]

* 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 [ 27298-97-1 ]

[ 27298-97-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6345-43-3 ]
  • [ 27298-97-1 ]
  • C15H14BrN3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% In N,N-dimethyl-formamide; at 70℃; for 72h; Preparative Example 204; Step A; A solution of commercially available <strong>[6345-43-3]pyrimidine-4,6-dicarboxylic acid dimethyl ester</strong> (7.14 g) and commercially available (S)-1-(4-bromophenyl)ethylamine (5.06 g) in dry N,N-dimethylformamide (30 mL) was heated to 70 C. for 3 d. The solution was diluted with ethyl acetate and washed with 1N HCl, water and brine. Purification by flash filtered (silica, cyclohexane/ethyl acetate 7:3) afforded the intermediate (5.65 g; 61%) as a colourless oil. [MH]+=364/366.
  • 2
  • [ 37718-11-9 ]
  • [ 27298-97-1 ]
  • [ 1446007-99-3 ]
YieldReaction ConditionsOperation in experiment
(S)-<strong>[37718-11-9]1H-Pyrazole-4-carboxylic acid</strong> [1 -(4-bromo-phenyl)-ethyl]-amide D To 5.0 g (44.6 mmol) <strong>[37718-11-9]4-pyrazolecarboxylic acid</strong> in 100 mL DMF 15.2 mL (89.2 mmol) DIPEA and 15.7 g (49.1 mmol) TBTU are added and the mixture is stirred for 10 min at rt. Subsequently 8.9 g (44.6 mmol) (S)-1 -(4-bromophenyl)ethylamine are added and stirring is continued over night. The mixture is poured on water and is extracted with ethyl acetate. The combined organic layers are dried over sodium sulphate and the solvent is removed in vacuo. The residue is triturated with DCM to yield the desired product. Ci2Hi2BrN3O (M = 294.1 g/mol), ESI-MS: 294 [M+H]+ Rt (HPLC): 1 .23 min (method E1 )
To 5.0 g (44.6 mmol) <strong>[37718-11-9]4-pyrazolecarboxylic acid</strong> in 100 mL DMF 15.2 mL (89.2 mmol) DIPEA and 15.7 g (49.1 mmol) TBTU are added and the mixture is stirred for 10 min at rt. Subsequently 8.9 g (44.6 mmol) (S)-1-(4-bromophenyl)ethylamine are added and stirring is continued over night. The mixture is poured on water and is extracted with ethyl acetate. The combined organic layers are dried over sodium sulphate and the solvent is removed in vacuo. The residue is triturated with DCM to yield the desired product. C12H12BrN3O (M=294.1 g/mol), ESI-MS: 294 [M+H]+ Rt (HPLC): 1.23 min (method E1)
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