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[ CAS No. 454-89-7 ] {[proInfo.proName]}

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Chemical Structure| 454-89-7
Chemical Structure| 454-89-7
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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 [ 454-89-7 ]

CAS No. :454-89-7 MDL No. :MFCD00003373
Formula : C8H5F3O Boiling Point : -
Linear Structure Formula :- InChI Key :NMTUHPSKJJYGML-UHFFFAOYSA-N
M.W : 174.12 Pubchem ID :67990
Synonyms :
Chemical Name :3-(Trifluoromethyl)benzaldehyde

Calculated chemistry of [ 454-89-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.83
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.337 mg/ml ; 0.00193 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.586 mg/ml ; 0.00337 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.103 mg/ml ; 0.000592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.08

Safety of [ 454-89-7 ]

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 [ 454-89-7 ]

* 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 [ 454-89-7 ]

[ 454-89-7 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 13623-11-5 ]
  • [ 454-89-7 ]
  • 2-[2-hydroxy-2-(3-trifluoromethylphenyl)ethyl]-4,5-dimethyl-1,3-thiazole [ No CAS ]
  • 2
  • [ 454-89-7 ]
  • [ 21906-39-8 ]
  • 3
  • [ 454-89-7 ]
  • [ 120-35-4 ]
  • 4-Methoxy-3-(3-trifluoromethyl-benzylamino)-N-phenyl-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 269 4-Methoxy-3-(3-trifluoromethyl-benzylamino)-N-phenyl-benzamide The title compound has been made using the procedure of Example 50, but using 3-amino-4-methoxy-N-phenyl benzamide and 3-trifluoromethylbenzaldehyde as starting materials, which can be purchased from Aldrich; m.p. 167-171 C.
  • 4
  • [ 454-89-7 ]
  • [ 405939-39-1 ]
  • [ 1081314-08-0 ]
  • 5
  • [ 454-89-7 ]
  • [ 39549-79-6 ]
  • 7-methyl-2-(3-(trifluoromethyl)phenyl)quinazolin-4(3H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With sodium hydrogensulfite; In N,N-dimethyl acetamide; at 150℃; General procedure: Sodium hydrogen sulfite (4 mmol) was added to a solution of anthranilamide 1 (2 mmol) and benzaldehyde 2 (2 mmol) in N,N- dimethylacetamide (5 mL). The mixture was heated under continuous stirring at 150 o C for 2-3 h and poured into ice water. The precipitate was then filtered, washed with water followed byethanol, and dried to yield the 2-arylquinazolinones 3-31.#10;#10;
  • 6
  • [ 6154-04-7 ]
  • [ 454-89-7 ]
  • C10H10F3N5 [ No CAS ]
  • 7
  • [ 13338-63-1 ]
  • [ 454-89-7 ]
  • (Z)-2-(3,4,5-trimethoxyphenyl)-3-(3-trifluoromethylphenyl)acrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
43% With sodium methylate; In methanol; at 60℃; Using the method of synthesizing an intermediate similar to that of Example 1,Take 0.01 mol of <strong>[13338-63-1]3,4,5-trimethoxyphenylacetonitrile</strong> (5), 0.01 mol of 3-trifluoromethylbenzaldehyde and 20 mL of methanol into a 50 mL three-necked flask.Stirring to 60 C, adding 0.005 mol of sodium methoxide, constant temperature reaction 4-6 h,TLC scanning and detection, after the reaction is completed, it is cooled to room temperature, filtered, washed with water, dried, and recrystallized from methanol to obtain a pale yellow solid. Yield: 43.0%,
  • 8
  • [ 16313-65-8 ]
  • [ 454-89-7 ]
  • 6-nitro-2-(3-(trifluoromethyl)phenyl)quinazolin-4(3H)-one [ No CAS ]
  • 9
  • [ 53137-27-2 ]
  • [ 931-53-3 ]
  • [ 454-89-7 ]
  • [ 106-49-0 ]
  • N-(2-(cyclohexylamino)-2-oxo-1-(3-(trifluoromethyl)phenyl)ethyl)-2,4-dimethyl-N-(p-tolyl)thiazole-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% General procedure: The aldehyde (0.8 equivalent) and amine (0.7 equivalent) were dissolved in methanol (2.0 mL) and stirred for two to 3 h depending upon the starting material. The acid (100 mg, 1 equivalent) and isocyanide (0.7 equivalent) were added in the reaction mixture and further stirred. The reaction mixture was monitored using TLC analysis.Water (4 mL) was added upon completion of the reaction.The resulted solid was filtered off and dissolved in ethyl acetate(10 mL), washed with water (2 3 mL) and dried over sodium sulphate. The crude product was purified using silica gel column chromatography. The ethyl acetate:hexane (6:4) solvent system was used for the purification of these compounds.
  • 10
  • [ 53137-27-2 ]
  • [ 931-53-3 ]
  • [ 454-89-7 ]
  • [ 62-53-3 ]
  • N-(2-(cyclohexylamino)-2-oxo-1-(3-(trifluoromethyl)phenyl)ethyl)-2,4-dimethyl-N-phenylthiazole-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
35.5% General procedure: The aldehyde (0.8 equivalent) and amine (0.7 equivalent) were dissolved in methanol (2.0 mL) and stirred for two to 3 h depending upon the starting material. The acid (100 mg, 1 equivalent) and isocyanide (0.7 equivalent) were added in the reaction mixture and further stirred. The reaction mixture was monitored using TLC analysis.Water (4 mL) was added upon completion of the reaction.The resulted solid was filtered off and dissolved in ethyl acetate(10 mL), washed with water (2 3 mL) and dried over sodium sulphate. The crude product was purified using silica gel column chromatography. The ethyl acetate:hexane (6:4) solvent system was used for the purification of these compounds.
  • 11
  • [ 454-89-7 ]
  • [ 73183-34-3 ]
  • [ 325142-82-3 ]
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