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[ CAS No. 944937-53-5 ] {[proInfo.proName]}

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Chemical Structure| 944937-53-5
Chemical Structure| 944937-53-5
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Product Citations

Product Citations

Yangfeng Li ; Zhengnan Shen ; Kiira Ratia , et al. DOI:

Abstract: The bromodomain and extra-terminal domain (BET) proteins are epigenetic readers, regulating transcription via two highly homologous tandem bromodomains, BD1 and BD2. Clinical development of nonselective pan-BD BET inhibitors has been challenging, partly due to dose-limiting side effects such as thrombocytopenia. This has prompted the push for domain-selective BET inhibitors to achieve a more favorable therapeutic window. We report a structure-guided drug design campaign that led to the development of a potent BD1-selective BET inhibitor, 33 (XL-126), with a Kd of 8.9 nM and 185-fold BD1/BD2 selectivity. The high selectivity was first assayed by SPR, validated by a secondary time-resolved fluorescence energy transfer assay, and further corroborated by BROMOscan (～57–373 fold selectivity). The cocrystal of 33 with BRD4 BD1 and BD2 demonstrates the source of selectivity: repulsion with His437 and lost binding with the clamp. Notably, the BD1 selectivity of BET inhibitor 33 leads to both the preservation of platelets and potent anti-inflammatory efficacy.

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Product Details of [ 944937-53-5 ]

CAS No. :944937-53-5 MDL No. :MFCD09266227
Formula : C7H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :OJFFFCVPCVATIV-UHFFFAOYSA-N
M.W : 197.03 Pubchem ID :24229256
Synonyms :

Calculated chemistry of [ 944937-53-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
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 : 43.79
TPSA : 28.68 ?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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.287 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 2.06 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0337 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 944937-53-5 ]

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

Application In Synthesis of [ 944937-53-5 ]

* 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 [ 944937-53-5 ]

[ 944937-53-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 885693-20-9 ]
  • [ 944937-53-5 ]
  • C17H21N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 150℃; for 0.5h;Sealed tube; Inert atmosphere; Microwave irradiation; mixture of 6-bromo-lH-pyrrolo[3,2-b]pyridine (CAS: 944937-53-5; 75 mg, 0.38 mmol), tert-butyl 5-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H- pyridine- 1-carboxylate (CAS: 1251537-34-4; 129.5 mg, 0.42 mmol) and Pd(PPh3)4 (CAS: 14221-01-3; 44 mg, 0.04 mmol) in 1,4-dioxane (1.5 mL) and Na2C03 (0.75 mL; aq. sat. soltn.) in a sealed tube and under nitrogen atmosphere was stirred at 150 °C for 30 minutes under microwave irradiation. The reaction mixture was diluted with EtOAc and washed with water. The organic layer was separated, dried (Na2S04), filtered and the solvent evaporated in vacuo. The residue was purified by flash chromatography (silica, EtOAc in DCM from 0/100 to 100/0). The desired fractions were collected and concentrated in vacuo affording intermediate 56 as a pale yellow solid (100 mg, 88percent yield).
  • 2
  • [ 944937-53-5 ]
  • [ 5460-32-2 ]
  • 6-bromo-1-(3.4-dimethoxyphenyl)-1H-pyrrolo[3.2-b]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% With copper(l) iodide; (1S,2S)-N,N'-dimethyl-1,2-diaminocyclohexane; caesium carbonate; In 1,4-dioxane; at 150℃; for 2h;Microwave irradiation; To a stirred solution of 6-bromo-1H-pyrrolo[3,2-b]pyridine (6-a) (400 mg, 2.030 mol) in 1,4-dioxane (8 mL) was added <strong>[5460-32-2]4-iodo-1,2-dimethoxybenzene</strong> (536 mg, 2.030 mol), (1S,2S)-N1,N2- dimethylcyclohexane-1,2-diamine (58 mg, 0.406 mmol), CuI (39 mg, 0.203 mmol) and Cs2CO3 (1.32 g, 4.060 mmol). The mixture was placed in a microwave and heated at 150 for 2 h. The mixture was concentrated and purified (silica gel; eluting with EtOAc/PE= 1/50-1/10) to afford compound 6-b (206 mg, 31%) as an off-white solid.1H NMR (400 MHz, DMSO-d6) d 8.63- 8.40 (m, 1H), 8.22- 8.02 (m, 1H), 7.94 (dd, J = 26.8, 3.3 Hz, 1H), 7.14 (d, J = 10.3 Hz, 3H), 6.86- 6.74 (m, 1H), 3.83 (s, 6H); LCMS Mass: 333.0 (M++H).
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