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[ CAS No. 1611-92-3 ] {[proInfo.proName]}

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Chemical Structure| 1611-92-3
Chemical Structure| 1611-92-3
Structure of 1611-92-3 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Joanna Klimek ; Oskar Kruc ; Joanna Ceklarz , et al. DOI:

Abstract: The PD-1/PD-L1 complex is an immune checkpoint responsible for regulating the natural immune response, but also allows tumors to escape immune surveillance. Inhibition of the PD-1/PD-L1 axis positively contributes to the efficacy of cancer treatment. The only available therapeutics targeting PD-1/PD-L1 are monoclonal antibody-based drugs, which have several limitations. Therefore, small molecule compounds are emerging as an attractive alternative that can potentially overcome the drawbacks of mAb-based therapy. In this article, we present a novel class of small molecule compounds based on the terphenyl scaffold that bind to PD-L1. The general architecture of the presented structures is characterized by axial symmetry and consists of three elements: an m-terphenyl core, an additional aromatic ring, and a solubilizing agent. Using molecular docking, we designed a series of final compounds, which were subsequently synthesized and tested in HTRF assay and NMR binding assay to evaluate their activity. In addition, we performed an in-depth analysis of the mutual arrangement of the phenyl rings of the terphenyl core within the binding pocket of PD-L1 and found several correlations between the plane angle values and the affinity of the compounds towards the protein.

Keywords: PD-L1 ; immune checkpoint ; small molecule inhibitor ; cancer ; C2-symmetrical ligands

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Product Details of [ 1611-92-3 ]

CAS No. :1611-92-3 MDL No. :MFCD00013528
Formula : C7H6Br2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 249.93 Pubchem ID :-
Synonyms :
Chemical Name :3,5-Dibromotoluene

Calculated chemistry of [ 1611-92-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.81
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 3.67
Log Po/w (WLOGP) : 3.52
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 3.66
Consensus Log Po/w : 3.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.2
Solubility : 0.016 mg/ml ; 0.0000638 mol/l
Class : Moderately soluble
Log S (Ali) : -3.36
Solubility : 0.109 mg/ml ; 0.000437 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.00801 mg/ml ; 0.0000321 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.39

Safety of [ 1611-92-3 ]

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

Application In Synthesis of [ 1611-92-3 ]

* 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 [ 1611-92-3 ]

[ 1611-92-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1611-92-3 ]
  • [ 141-78-6 ]
  • [ 124289-21-0 ]
YieldReaction ConditionsOperation in experiment
21% In 1-methyl-pyrrolidin-2-one; hexane; Reference Example 38 3-Bromo-5-cyanotoluene To a solution of 3,5-dibromotoluene (10.00 g) in 1-methyl-2-pyrrolidone (70 ml) was added copper (I) cyanide (5.20) and the mixture was stirred at 200 C. for 1.5 hours. The reaction mixture was cooled to room temperature and partitioned between water and ethyl acetate. The extract was washed with 1M hydrochloric acid, water and brine, dried over anhydrous magnesium sulfate and then concentrated in vacuo. The residue was purified by chromatography on a silica gel column using hexane/ethyl acetate=9/1 as an eluant to give the desired compound (1.70 g, yield 21%). 1H NMR (270 MHz, CDCl3) delta ppm: 2.39 (3H, s), 7.40 (1H, s), 7.57 (1H, s), 7.60 (1H, s).
  • 2
  • [ 1611-92-3 ]
  • [ 544-92-3 ]
  • [ 124289-21-0 ]
YieldReaction ConditionsOperation in experiment
With pyridine; In N,N-dimethyl-formamide; at 153℃; for 6h; 3-Bromo-5-methylbenzonitrile A mixture of 1,3-dibromo-5-methylbenzene (4.97 g, 19.9 mmol), copper (I) cyanide (2.70 g, 30.1 mmol), pyridine (4.85 mL, 60.0 mmol), and N,N-dimethylformamide (35 mL). were heated at 153 C. for 6 h. The reaction was allowed to cool to ambient temperature, poured into a solution of H2O (200 mL) and NH4OH (100 mL), and extracted with methyl tert-butyl ether (100 mL*2). The combined organic extracts were washed with saturated aqueous NH4Cl (200 mL), and the resulting aqueous layer was extracted with methyl tert-butyl ether (50 mL). The combined organic extracts were then washed with saturated aqueous NaHCO3 (200 mL), and the resulting aqueous layer was extracted with methyl tert-butyl ether (50 mL). The combined organic extracts were dried (MgSO4), filtered, and concentrated in vacuo. The residue was chromatographed on silica gel with hexanes:EtOAc (99:1?1:99) to afford 3-bromo-5-methylbenzonitrile as an off-white solid. 1H NMR (CDCl3, 500 MHz) delta 7.60 (s, 1H), 7.57 (s, 1H), 7.40 (s, 1H), 2.39 (s, 3H).
  • 3
  • [ 188641-21-6 ]
  • [ 148-25-4 ]
  • [ 1611-92-3 ]
  • [ 98-11-3 ]
  • 4
  • [ 1611-92-3 ]
  • copper(l) cyanide [ No CAS ]
  • [ 124289-21-0 ]
YieldReaction ConditionsOperation in experiment
74% With pyridine; In N,N-dimethyl-formamide; at 190℃; for 10h;Microwave irradiation; Intermediate 503-Bromo-5-methylbenzonitrile; A mixture of 1,3-dibromo-5-methylbenzene (1.0 g, 4.0 mmol), copper cyanide (0.179 g, 2.00 mmol), pyridine (0.323 mL, 4.00 mmol), and DMF (15 mL) were heated at 190 C. for 10 h in microwave reactor. The reaction mixture was allowed to cool to r.t., and then poured into a solution of H2O (20 mL) and aq. NH3 solution (25-35% NH3, 10 mL) and the water phase was extracted with EtOAc. The combined organic extracts were dried (Mg2SO4), filtered and concentrated in vacuo. The residue was purified by silica gel chromatograpy (hexane/EtOAc gradient elution) to afford the title compound (0.58 g, 74% yield): 1H NMR (500 MHz, CDCl3) delta ppm 2.39 (s, 3H) 7.41 (s, 1H) 7.58 (s, 1H) 7.60 (s, 1H); MS (EI) m/z 195 M
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