ChemSpider 2D Image | (1R,3S,5R)-2-{(2S)-2-Amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile | C18H25N3O2

(1R,3S,5R)-2-{(2S)-2-Amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile

  • Molecular FormulaC18H25N3O2
  • Average mass315.410 Da
  • Monoisotopic mass315.194672 Da
  • ChemSpider ID28637822

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3S,5R)-2-{(2S)-2-Amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl}-2-azabicyclo[3.1.0]hexan-3-carbonitril [German] [ACD/IUPAC Name]
(1R,3S,5R)-2-{(2S)-2-Amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile [ACD/IUPAC Name]
(1R,3S,5R)-2-{(2S)-2-Amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acétyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile [French] [ACD/IUPAC Name]
2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-2-amino-2-[(5R,7S)-3-hydroxytricyclo[3.3.1.13,7]dec-1-yl]acetyl]-, (1R,3S,5R)- [ACD/Index Name]
361442-04-8 [RN]
BMS477118
BMS-477118;Onglyza;BMS 477118;BMS477118
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4528156/
Onglyza [Trade name]
saxagliptin [USAN] [Wiki]

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

BMS 477118 [DBID]
BMS-477118 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      DPP4 MedChem Express HY-10285
      Metabolism/Protease; MedChem Express HY-10285
      Saxagliptin(BMS477118) is a selective and reversible DPP4 inhibitor with IC50 of 26 nM and Ki of 1.3 nM. MedChem Express

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.2±6.0 kJ/mol
Flash Point: 285.6±25.9 °C
Index of Refraction: 1.640
Molar Refractivity: 84.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.21
Polar Surface Area: 90 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 233.6±5.0 cm3

Click to predict properties on the Chemicalize site


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