ChemSpider 2D Image | zaurategrast | C26H25BrN4O3

zaurategrast

  • Molecular FormulaC26H25BrN4O3
  • Average mass521.406 Da
  • Monoisotopic mass520.111023 Da
  • ChemSpider ID8361869

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-({2-bromo-3-oxospiro[3.5]non-1-en-1-yl}amino)-3-{4-[(2,7-naphthyridin-1-yl)amino]phenyl}propanoic acid
455264-31-0 [RN]
L-Phenylalanine, N-(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylamino)- [ACD/Index Name]
N-(2-Brom-3-oxospiro[3.5]non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylamino)-L-phenylalanin [German] [ACD/IUPAC Name]
N-(2-Bromo-3-oxospiro[3.5]non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylamino)-L-phenylalanine [ACD/IUPAC Name]
N-(2-Bromo-3-oxospiro[3.5]non-1-én-1-yl)-4-(2,7-naphtyridin-1-ylamino)-L-phénylalanine [French] [ACD/IUPAC Name]
zaurategrast [INN] [Wiki]
zaurategrast [Spanish] [INN]
zauratégrast [French] [INN]
zaurategrastum [Latin] [INN]
More...

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

06A0IC74I3 [DBID]
9166 [DBID]
UNII-06A0IC74I3 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ; MedChem Express HY-70073
      Integrin MedChem Express HY-70073
      Others MedChem Express HY-70073
      Zaurategrast(CDP-323) is an oral ?4-integrin inhibitor.; IC50 value:; Target: ?4-integrin; CDP323 significantly decreased the capacity of lymphocytes to bind vascular adhesion molecule-1 (VCAM-1) and the expression of ?4-integrin on VCAM-1-binding cells.CDP323 at daily doses of 1000 or 2000 mg induced significant increases in total lymphocyte count and suppressed VCAM-1 binding by reducing unbound very late antigen-4 expression on lymphocytes. MedChem Express HY-70073

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

Density: 1.5±0.1 g/cm3
Boiling Point: 714.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 385.7±32.9 °C
Index of Refraction: 1.707
Molar Refractivity: 132.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 70.99
ACD/KOC (pH 5.5): 329.38
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 7.79
Polar Surface Area: 104 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 76.4±5.0 dyne/cm
Molar Volume: 339.9±5.0 cm3

Click to predict properties on the Chemicalize site


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