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[ CAS No. 487-68-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 487-68-3
Chemical Structure| 487-68-3
Structure of 487-68-3 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Shifali Shishodia ; Raymundo Nu?ez ; Brayden P. Strohmier , et al. DOI: PubMed ID:

Abstract: PBRM1 is a subunit of the PBAF chromatin remodeling complex that uniquely contains six bromodomains. PBRM1 can operate as a tumor suppressor or tumor promoter. PBRM1 is a tumor promoter in prostate cancer, contributing to migratory and immunosuppressive phenotypes. Selective chemical probes targeting PBRM1 bromodomains are desired to elucidate the association between aberrant PBRM1 chromatin binding and cancer pathogenesis and the contributions of PBRM1 to immunotherapy. Previous PBRM1 inhibitors unselectively bind SMARCA2 and SMARCA4 bromodomains with nanomolar potency. We used our protein-detected NMR screening pipeline to screen 1968 fragments against the second PBRM1 bromodomain, identifying 17 hits with Kd values from 45 μM to >2 mM. Structure–activity relationship studies on the tightest-binding hit resulted in nanomolar inhibitors with selectivity for PBRM1 over SMARCA2 and SMARCA4. These chemical probes inhibit the association of full-length PBRM1 to acetylated histone peptides and selectively inhibit growth of a PBRM1-dependent prostate cancer cell line.

Purchased from AmBeed: ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; 100-52-7 ; 123-11-5 ; 1711-06-4 ; 454-89-7 ; ; ; ; ; ; ; ; ; ; ; ; ; 118-92-3 ; 22458-07-7 ; ; ; ; ; 97-96-1 ; ; 89-98-5

Product Details of [ 487-68-3 ]

CAS No. :487-68-3 MDL No. :MFCD00003341
Formula : C10H12O Boiling Point : -
Linear Structure Formula :C6H2(CH3)3COH InChI Key :HIKRJHFHGKZKRI-UHFFFAOYSA-N
M.W : 148.20 Pubchem ID :10254
Synonyms :
2,4,6-Trimethylbenzaldehyde
Chemical Name :2,4,6-Trimethylbenzaldehyde

Calculated chemistry of [ 487-68-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.73
TPSA : 17.07 ?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) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 2.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.325 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.487 mg/ml ; 0.00329 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0483 mg/ml ; 0.000326 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 487-68-3 ]

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

Application In Synthesis of [ 487-68-3 ]

* 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 [ 487-68-3 ]

[ 487-68-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 4761-00-6 ]
  • [ 487-68-3 ]
YieldReaction ConditionsOperation in experiment
With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In dimethyl sulfoxide; at 60℃; In a typical procedure, 1.0 equiv of benzyl bromide, 1.1-1.5 equiv IBX (depending upon the substrates) were dissolved in 2.0 mL of dry DMSO, and the reaction mixture was stirred at 60 C. The progress of the reaction was monitored by TLC analysis. When benzyl bromide was found to be completely converted to benzaldehyde, 1.1-1.5 equiv of o-phenylenediamine was added after cooling the reaction mixture to room temperature. After completion of the reaction as monitored by TLC analysis, the reaction mixture was quenched with water. The solvent DMSO was distilled off in vacuo, and the organic matter was extracted with ethyl acetate. The combined extract was treated with NaHCO3 to remove the iodo acid formed during the reaction followed by brine. The solvent was removed in vacuo and the residue was subjected to silica gel-chromatography to isolate the product, which was characterized by NMR analyses.
  • 2
  • [ 4761-00-6 ]
  • [ 487-68-3 ]
  • [ 4170-90-5 ]
  • [ 4674-23-1 ]
  • 3
  • [ 487-68-3 ]
  • [ 90965-06-3 ]
  • [ 769-26-6 ]
  • 4
  • [ 487-68-3 ]
  • [ 475250-52-3 ]
  • 1-mesityl-2-(4-methoxyphenyl)ethan-1-ol [ No CAS ]
  • 5
  • [ 487-68-3 ]
  • [ 41764-74-3 ]
  • (E)-N’-(2,4,6-trimethylbenzylidene)-3,4-dimethoxybenzohydrazide [ No CAS ]
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