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[ CAS No. 71-00-1 ] {[proInfo.proName]}

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Chemical Structure| 71-00-1
Chemical Structure| 71-00-1
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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 [ 71-00-1 ]

CAS No. :71-00-1 MDL No. :MFCD00064315
Formula : C6H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 155.15 Pubchem ID :-
Synonyms :
Glyoxaline-5-Alanine;NSC 137773;Histidine;L-?Histidine

Calculated chemistry of [ 71-00-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 37.65
TPSA : 92.0 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.13
Log Po/w (XLOGP3) : -3.56
Log Po/w (WLOGP) : -0.64
Log Po/w (MLOGP) : -3.74
Log Po/w (SILICOS-IT) : -0.06
Consensus Log Po/w : -1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.3
Solubility : 3110.0 mg/ml ; 20.1 mol/l
Class : Highly soluble
Log S (Ali) : 2.21
Solubility : 25200.0 mg/ml ; 163.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.69
Solubility : 31.8 mg/ml ; 0.205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 71-00-1 ]

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 [ 71-00-1 ]

* 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 [ 71-00-1 ]

[ 71-00-1 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 71-00-1 ]
  • [ 32926-43-5 ]
  • 2
  • [ 71-00-1 ]
  • D-histidine amide [ No CAS ]
  • [ 32926-43-5 ]
  • 3
  • nickel(II) chloride hexahydrate [ No CAS ]
  • [ 26239-55-4 ]
  • [ 71-00-1 ]
  • Na2[Ni(N-(2-acetamido)iminodiacetato)(histidine)(OH)]*0.5H2O [ No CAS ]
  • 4
  • copper(II) choride dihydrate [ No CAS ]
  • [ 26239-55-4 ]
  • [ 71-00-1 ]
  • Na2[Cu(N-(2-acetamido)iminodiacetato)(histidine)(OH)]*2.5H2O [ No CAS ]
  • 5
  • manganese(II) chloride tetrahydrate [ No CAS ]
  • [ 26239-55-4 ]
  • [ 71-00-1 ]
  • [ 330589-00-9 ]
  • 6
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 26239-55-4 ]
  • [ 71-00-1 ]
  • Na2[Co(N-(2-acetamido)iminodiacetato)(histidine)(OH)]*0.75H2O [ No CAS ]
  • 7
  • [ 636-58-8 ]
  • [ 71-00-1 ]
  • C14H21N5O8S [ No CAS ]
  • 8
  • [ 41360-32-1 ]
  • [ 71-00-1 ]
  • C8H8O5S*C6H9N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% In water; at 0 - 45℃; for 4h; (1) Add 15.15 g of L-histidine in 100 ml of water,Add 20g D,L-<strong>[41360-32-1]sulfophenylacetic acid</strong>,The temperature was raised to 45 ° C, the reaction was stirred for 2 hours; the temperature was slowly lowered to 0 ° C to 10 ° C, and the crystallization was stirred for 2 hours;Filtration, washing the filter cake with appropriate amount of cold ethanol to obtain 21 g of D(-)-<strong>[41360-32-1]sulfophenylacetic acid</strong> histidine, the yield is 61.0percent;
  • 9
  • [ 1236199-60-2 ]
  • [ 71-00-1 ]
  • C25H36ClN7O4 [ No CAS ]
  • C25H36ClN7O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In aq. buffer; at 37℃;pH 7.3; General procedure: <strong>[1236199-60-2]NL-101</strong> (0.03 g) was incubated with amino acids (0.02 g) and peptides (0.03 g) at 37 oC in a buffer solution, which pH was 5.3,7.3 and 9.3 respectively as the experimental surroundings. The pH of the samples was determined by a pH-meter (FE 20, MettlerToledo). All samples were kept at -20 oC until further analysis. The desalting step of the <strong>[1236199-60-2]NL-101</strong> adducts obtained under theexperimental conditions was not carried out before MS analysis.
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