98.0%| A1457144|Formula:C9H9BrO2|Molecular Weight:229.070650000+ products instock " />

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[ CAS No. 5000-65-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 5000-65-7
Chemical Structure| 5000-65-7
Structure of 5000-65-7 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Fabian Fischer ; Julian Schliehe-Diecks ; Jia-Wey Tu , et al. DOI: PubMed ID:

Abstract: Histone deacetylase inhibitors (HDACi) are established anticancer drugs, especially in hematological cancers. This study aimed to design, synthesize, and evaluate a set of HDACi featuring a pentyloxyamide connecting unit linker region and substituted phenylthiazole cap groups. A structural optimization program yielded HDACi with nanomolar inhibitory activity against histone deacetylase class I/IIb enzymes. The novel inhibitors (4d and 4m) showed superior antileukemic activity compared to several approved HDACi. Furthermore, 4d and 4m displayed synergistic activity when combined with chemotherapeutics, decitabine, and clofarabine. In vitro pharmacokinetic studies showed the most promising profile for 4d with intermediate microsomal stability, excellent plasma stability, and concentration-independent plasma protein binding. Additionally, 4d demonstrated comparable in vivo pharmacokinetics to vorinostat. When administered in vivo, 4d effectively inhibited the proliferation of leukemia cells without causing toxicity. Furthermore, the binding modes of 4d and 4m to the catalytic domain 2 of HDAC6 from Danio rerio were determined by X-ray crystallography.

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Product Details of [ 5000-65-7 ]

CAS No. :5000-65-7 MDL No. :MFCD00000199
Formula : C9H9BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IOOHBIFQNQQUFI-UHFFFAOYSA-N
M.W : 229.07 Pubchem ID :101294
Synonyms :

Calculated chemistry of [ 5000-65-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.0
TPSA : 26.3 ?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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.187 mg/ml ; 0.000814 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.337 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0419 mg/ml ; 0.000183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 5000-65-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 5000-65-7 ]

* 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 [ 5000-65-7 ]

[ 5000-65-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 141-52-6 ]
  • [ 57508-48-2 ]
  • [ 5000-65-7 ]
  • [ 173458-95-2 ]
YieldReaction ConditionsOperation in experiment
In ethanol; Step 11.1: 2-Amino-3-ethoxycarbonyl-5-(3-methoxy-phenyl)-1H-pyrrole Analogously to Step 8.1, 14.5 g (87 mmol) of 2-amidino-acetic acid ethyl ester hydro-chloride in 150 ml of abs. ethanol are reacted with 5.9 g (87 mmol) of sodium ethanolate and 10.3 g (44 mmol) of 2-bromo-1-(3-methoxy-phenyl)-ethan-1-one (2-bromo-3'-methoxy-acetophenone; Janssen) to form the title compound; m.p. 96-97oC; TLC-Rf =0.2 (hexane/ethyl acetate [2:1]).
  • 2
  • [ 214834-18-1 ]
  • [ 5000-65-7 ]
  • [ 927020-23-3 ]
YieldReaction ConditionsOperation in experiment
In ethanol; at 90℃; for 2h; A mixture of 150 mg 2-bromo-1 -(3-methoxyphenyl)ethan-1 -one (655 pmol) and 160 mg tert-butyl 4-carbamothioylpiperidine-1 -carboxylate (655 pmol) in 2 ml. of ethanol were stirred for 2 h at 90C. The reaction mixture was cooled to room tempe rauture and the resulting suspension was filtered and washed with ethanol. The solid was dried and the crude product (203 mg) was used directly in the next step.1 H-NMR (400MHz, DMSO-d6): d [ppm]= 1.85 - 2.01 (m, 2H), 2.25 (br dd, 2H), 3.08 (br t, 2H), 3.36 - 3.50 (m, 3H), 3.81 (s, 3H), 6.93 (ddd, 1 H), 7.36 (t, 1 H), 7.46 - 7.57 (m, 2H), 8.08 (s, 1 H), 8.24 - 8.46 (m, 1 H), 8.62 (br s, 1 H).
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Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Nomenclature of Ethers ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions of Ethers ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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