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[ CAS No. 15764-16-6 ] {[proInfo.proName]}

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Chemical Structure| 15764-16-6
Chemical Structure| 15764-16-6
Structure of 15764-16-6 * 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 [ 15764-16-6 ]

CAS No. :15764-16-6 MDL No. :MFCD00003340
Formula : C9H10O Boiling Point : -
Linear Structure Formula :- InChI Key :GISVICWQYMUPJF-UHFFFAOYSA-N
M.W : 134.18 Pubchem ID :61814
Synonyms :

Calculated chemistry of [ 15764-16-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.76
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) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.267 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.316 mg/ml ; 0.00235 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.11 mg/ml ; 0.000818 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 15764-16-6 ]

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 [ 15764-16-6 ]

* 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 [ 15764-16-6 ]

[ 15764-16-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 15764-16-6 ]
  • [ 3478-88-4 ]
  • 2
  • [ 15764-16-6 ]
  • [ 73258-94-3 ]
YieldReaction ConditionsOperation in experiment
92% With C17H17BrClN2RuSe(1+)*F6P(1-); hydroxylamine hydrochloride; sodium hydroxide; In toluene; at 100.0℃; for 12.0h; General procedure: In an oven-dried 100mL two-neck round bottom flask, amixture of aryl-aldehyde (1.0 mmol), NH2OH.HCl (1.0 mmol), NaOH (1.0 mmol), catalyst (0.1 mol%) and solvent (5 ml) were heated at 100 C with continuous stirring for 12 h in air. The progress of the reaction was continuously monitored by TLC until the maximum conversion of an aldehyde to the desired product observed. After completion, the reaction mixture was cooled to room temperature and extracted in ethyl acetate (2 25 mL). This extract was further washed with water and dried over anhydrous Na2SO4. The product was purified by column chromatography after removing the solventon a rotary evaporator under reduced pressure. All the desired product obtained as white solid was authenticated by HR-MS, 1H,and 13C{1H} NMR spectroscopy.
  • 3
  • [ 55984-93-5 ]
  • [ 15764-16-6 ]
  • C17H17NO [ No CAS ]
  • C17H17NO [ No CAS ]
  • 4
  • [ 456-14-4 ]
  • [ 15764-16-6 ]
  • [ 536-74-3 ]
  • 4-(2,4-dimethylphenyl)-2-(4-fluorophenyl)-6-phenylpyrimidine [ No CAS ]
  • 5
  • [ 57297-29-7 ]
  • [ 15764-16-6 ]
  • [ 536-74-3 ]
  • 2-cyclopropyl-4-(2,4-dimethylphenyl)-6-phenylpyrimidine [ No CAS ]
  • 6
  • [ 626-44-8 ]
  • [ 15764-16-6 ]
  • 2,2',2''-(benzene-1,3,5-triyltris(methylene))tris(4-methylbenzaldehyde) [ No CAS ]
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