ChemSpider 2D Image | (6S,9aS)-N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide | C33H32N4O4

(6S,9aS)-N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide

  • Molecular FormulaC33H32N4O4
  • Average mass548.632 Da
  • Monoisotopic mass548.242371 Da
  • ChemSpider ID9413190

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6S,9aS)-6-(4-hydroxybenzyl)-8-naphthalen-1-ylmethyl-4,7-dioxo-hexahydro-pyrazino[1,2-a]pyrimidine-1-carboxylic acid benzylamide
(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-(1-naphthalenylmethyl)-4,7-dioxo-N-(phenylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
(6S,9aS)-N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidin-1(6H)-carboxamid [German] [ACD/IUPAC Name]
(6S,9aS)-N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide [ACD/IUPAC Name]
(6S,9aS)-N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphtylméthyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide [French] [ACD/IUPAC Name]
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxo-octahydro-1H-pyrazino[1,2-a]pyrimidine-1-carboxamide
2H-Pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide, hexahydro-6-[(4-hydroxyphenyl)methyl]-8-(1-naphthalenylmethyl)-4,7-dioxo-N-(phenylmethyl)-, (6S,9aS)- [ACD/Index Name]
780757-88-2 [RN]
847591-62-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ICG-001 [DBID]
CCRIS 4693 [DBID]
ICG 001 [DBID]
PubChem Substance ID 329825761 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Beta-catenin Tocris Bioscience 4505
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0331
      Cell Biology Tocris Bioscience 4505
      Cell signaling/Wnt signaling/β-catenin Hello Bio HB0331
      ICG-001 antagonizes Wnt/?-catenin/TCF-mediated transcription and specifically binds to element-binding protein (CREB)-binding protein (CBP) with IC50 of 3 ?M, but is not the related transcriptional coactivator p300.; IC50 value: 3 uM; Target: Wnt; in vitro: ICG-001 has no effect on the related reporter construct, FOPFLASH, which contains mutated TCF sites. MedChem Express HY-14428
      Inhibitor of TCF/?-catenin-mediated transcription. Selectively inhibits ?-catenin/CBP interaction; displays no effect on ?-catenin/p300 interaction. Exhibits growth inhibitory effects in colon carcino ma cell lines (SW480 and HCT-116 cells); also displays efficacy in Min mouse and nude mouse SW620 xenograft models. Tocris Bioscience 4505
      Inhibitor of TCF/?-catenin-mediated transcription. Selectively inhibits ?-catenin/CBP interaction; displays no effect on ?-catenin/p300 interaction. Exhibits growth inhibitory effects in colon carcinoma cell lines (SW480 and HCT-116 cells); also displays efficacy in Min mouse and nude mouse SW620 xenograft models. Tocris Bioscience 4505
      Inhibitor of TCF/beta-catenin-mediated transcription. Selectively inhibits beta-catenin/CBP interaction; displays no effect on beta-catenin/p300 interaction. Exhibits growth inhibitory effects in colon carcinoma cell lines (SW480 and HCT-116 cells); also displays efficacy in Min mouse and nude mouse SW620 xenograft models. Tocris Bioscience 4505
      Inhibits TCF/?-catenin-mediated transcription Tocris Bioscience 4505
      Inhibits TCF/beta-catenin-mediated transcription Tocris Bioscience 4505
      Selective and competitive inhibitor of &beta;-catenin/ CREB-binding protein (CBP) interaction (IC<sub>50</sub> = 3.0 &micro;M). Exhibits little activity on &beta;-catenin/p300. Also inhibits TGF-&beta;1 induced &alpha;-SMA induction. Displays cardioprotective and apoptosis inducing properties. Hello Bio HB0331
      Selective, competitive inhibitor of &beta;-catenin/CBP interaction Hello Bio HB0331
      Signal Transduction Tocris Bioscience 4505
      Wnt MedChem Express HY-14428
      Wnt Signaling Tocris Bioscience 4505
      Wnt/Hedgehog/Notch MedChem Express HY-14428
      Wnt/Hedgehog/Notch; MedChem Express HY-14428

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 895.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.6±3.0 kJ/mol
Flash Point: 495.4±34.3 °C
Index of Refraction: 1.722
Molar Refractivity: 157.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 434.94
ACD/KOC (pH 5.5): 2692.71
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 433.58
ACD/KOC (pH 7.4): 2684.25
Polar Surface Area: 93 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 74.9±5.0 dyne/cm
Molar Volume: 398.4±5.0 cm3

Click to predict properties on the Chemicalize site


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