ChemSpider 2D Image | I-CBP112 | C27H36N2O5

I-CBP112

  • Molecular FormulaC27H36N2O5
  • Average mass468.585 Da
  • Monoisotopic mass468.262421 Da
  • ChemSpider ID29422711
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[7-(3,4-Dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-2,3,4,5-tetrahydr??o-1,4-benzoxazepin-4-yl]propan-1-one
1-[7-(3,4-Dimethoxyphenyl)-9-{[(3S)-1-methyl-3-piperidinyl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-propanon [German] [ACD/IUPAC Name]
1-[7-(3,4-Dimethoxyphenyl)-9-{[(3S)-1-methyl-3-piperidinyl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-propanone [ACD/IUPAC Name]
1-[7-(3,4-Diméthoxyphényl)-9-{[(3S)-1-méthyl-3-pipéridinyl]méthoxy}-2,3-dihydro-1,4-benzoxazépin-4(5H)-yl]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[7-(3,4-dimethoxyphenyl)-2,3-dihydro-9-[[(3S)-1-methyl-3-piperidinyl]methoxy]-1,4-benzoxazepin-4(5H)-yl]- [ACD/Index Name]
I-CBP112
(S)-1-(7-(3,4-dimethoxyphenyl)-9-((1-methylpiperidin-3-yl)methoxy)-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)propan-1-one
[1640282-31-0]
1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
1-[7-(3,4-dimethoxyphenyl)-9-{[(3S)-1-methylpiperidin-3-yl]methoxy}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      This probe is supplied in conjunction with the Structural Genomics Consortium. For further characterization details, please visit the I-CBP 112 probe summary on the SGC website. Tocris Bioscience 4891
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1447]
      Bromodomains Tocris Bioscience 4891
      CBP/p300 Bromodomain inhibitor Hello Bio [HB1447]
      CBP/p300 Bromodomain inhibitor (IC<sub>50</sub> values are 170 and 625 nM). Selective over ATAD2, BAZ2B, BRD2, BRD4, PB1, PCAF, PHIP and TRIM24/TIF-1a. Shows accelerated FRAP recovery at 1 &micro;M. Hello Bio [HB1447]
      CBP/p300 bromodomain inhibitor (IC50 values are 0.142-0.17 and 0.625 ?M for CBP and p300 respectively). Selective for CBP and p300 over ATAD2, BAZ2B, BRD2(2), BRD4(1), PB1(5), PCAF, PHIP(2) and TIF1? bromodomains in a BLI assay. Accelerates FRAP recovery in cells at a concentration of 1 ?M. Tocris Bioscience 4891
      CBP/p300 bromodomain inhibitor (IC50 values are 0.142-0.17 and 0.625 ?M for CBP and p300 respectively). Selective for CBP and p300 over ATAD2, BAZ2B, BRD2(2), BRD4(1), PB1(5), PCAF, PHIP(2) and TIF1? bromodomains in a BLI assay. Accelerates FRAP recovery in cells at a concentration of 1 ?M. Tocris Bioscience 4891
      CBP/p300 bromodomain inhibitor (IC50 values are 0.142-0.17 and 0.625 muM for CBP and p300 respectively). Selective for CBP and p300 over ATAD2, BAZ2B, BRD2(2), BRD4(1), PB1(5), PCAF, PHIP(2) and TIF1alpha bromodomains in a BLI assay. Accelerates FRAP recovery in cells at a concentration of 1 muM. Tocris Bioscience 4891
      Cell Biology Tocris Bioscience 4891
      Epigenetics Tocris Bioscience 4891
      Proteins - Other/Histones/Bromodomain Hello Bio [HB1447]
      Selective CBP/p300 BRD inhibitor Tocris Bioscience 4891

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 623.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.9±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 31.85
Polar Surface Area: 60 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 414.7±3.0 cm3

Click to predict properties on the Chemicalize site






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