ChemSpider 2D Image | TCS2314 | C28H34N4O6

TCS2314

  • Molecular FormulaC28H34N4O6
  • Average mass522.593 Da
  • Monoisotopic mass522.247864 Da
  • ChemSpider ID9401260

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[1-({(3S)-4-[(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)acetyl]-3-morpholinyl}carbonyl)-4-piperidinyl]acetic acid [ACD/IUPAC Name]
[1-({(3S)-4-[(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)acetyl]-3-morpholinyl}carbonyl)-4-piperidinyl]essigsäure [German] [ACD/IUPAC Name]
[1-({(3S)-4-[(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]morpholin-3-yl}carbonyl)piperidin-4-yl]acetic acid
4-Piperidineacetic acid, 1-[[(3S)-4-[2-[4-[[[(2-methylphenyl)amino]carbonyl]amino]phenyl]acetyl]-3-morpholinyl]carbonyl]- [ACD/Index Name]
Acide [1-({(3S)-4-[2-(4-{[(2-méthylphényl)carbamoyl]amino}phényl)acétyl]-3-morpholinyl}carbonyl)-4-pipéridinyl]acétique [French] [ACD/IUPAC Name]
TCS2314
(S)-2-(1-(4-(2-(4-(3-o-tolylureido)phenyl)acetyl)morpholine-3-carbonyl)piperidin-4-yl)acetic acid
[317353-73-4] [RN]
1-[[(3S)-4-[2-[4-[[[(2-Methylphenyl)amino]carbonyl]amino]phenyl]acety]l-3-morpholinyl]carbonyl]-4-piperidinediacetic acid
2-[1-[(3S)-4-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ?4?1 (VLA-4) antagonist Tocris Bioscience 3900
      alpha4beta1 (VLA-4) antagonist Tocris Bioscience 3900
      Enzyme-Linked Receptors Tocris Bioscience 3900
      Integrin Receptors Tocris Bioscience 3900
      Integrin very late antigen-4 (VLA-4; ?4?1) antagonist (IC50 = 4.4 nM). Blocks the activation of inflammatory cells. Tocris Bioscience 3900
      Integrin very late antigen-4 (VLA-4; alpha4beta1) antagonist (IC50 = 4.4 nM). Blocks the activation of inflammatory cells. Tocris Bioscience 3900
      Integrins Tocris Bioscience 3900

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

Density: 1.3±0.1 g/cm3
Boiling Point: 721.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 389.9±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 141.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 6.37
ACD/KOC (pH 5.5): 75.95
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 128 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 394.2±3.0 cm3

Click to predict properties on the Chemicalize site


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