ChemSpider 2D Image | CI-988 | C35H42N4O6

CI-988

  • Molecular FormulaC35H42N4O6
  • Average mass614.731 Da
  • Monoisotopic mass614.310425 Da
  • ChemSpider ID97266

  • defined stereocentres - 2 of 7 defined stereocentres

More details:

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

130332-27-3 [RN]
4-[[(1R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-2-[[(tricyclo[3.3.1.13,7]dec-2-yloxy)carbonyl]amino]propyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
4-{[(1R)-2-({N-[(Adamantan-2-yloxy)carbonyl]-α-methyl-D-tryptophyl}amino)-1-phenylethyl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(1R)-2-({N-[(Adamantan-2-yloxy)carbonyl]-α-methyl-D-tryptophyl}amino)-1-phenylethyl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(1R)-2-({N-[(adamantan-2-yloxy)carbonyl]-α-méthyl-D-tryptophyl}amino)-1-phényléthyl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(1R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-2-[[(tricyclo[3.3.1.13,7]dec-2-yloxy)carbonyl]amino]propyl]amino]-1-phenylethyl]amino]-4-oxo- [ACD/Index Name]
CI-988 [Wiki]
PD-134,308
[130332-27-3] [RN]
4-(((R)-2-((R)-2-(((Adamantan-2-yloxy)carbonyl)amino)-3-(1H-indol-3-yl)-2-methylpropanamido)-1-phenylethyl)amino)-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CI988 [DBID]
PD 134308 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2607
      Cholecystokinin (CCK) Receptors Tocris Bioscience 2607
      Peptide Receptors Tocris Bioscience 2607
      Potent and selective CCK2 (CCK-B) receptor antagonist that displays ~ 1600-fold selectivity over CCK1 receptors (IC50 values are 1.7 and 2717 nM for CCK2 and CCK1 respectively). Has negligible affinit y at a range of other binding sites (IC50 > 10 ?M). Exhibits anxiolytic activity following oral administration. Tocris Bioscience 2607
      Potent and selective CCK2 (CCK-B) receptor antagonist that displays ~ 1600-fold selectivity over CCK1 receptors (IC50 values are 1.7 and 2717 nM for CCK2 and CCK1 respectively). Has negligible affinity at a range of other binding sites (IC50 > 10 ?M). Exhibits anxiolytic activity following oral administration. Tocris Bioscience 2607
      Potent and selective CCK2 antagonist Tocris Bioscience 2607

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

Density: 1.3±0.1 g/cm3
Boiling Point: 949.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.8±3.0 kJ/mol
Flash Point: 528.1±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 168.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 239.73
ACD/KOC (pH 5.5): 997.86
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 3.80
ACD/KOC (pH 7.4): 15.80
Polar Surface Area: 150 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 464.0±5.0 cm3

Click to predict properties on the Chemicalize site


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