ChemSpider 2D Image | LX-1031 | C28H25F3N4O4

LX-1031

  • Molecular FormulaC28H25F3N4O4
  • Average mass538.518 Da
  • Monoisotopic mass538.182800 Da
  • ChemSpider ID28424218

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-amino-3-(4-{2-amino-6-[(1R)-2,2,2-trifluoro-1-{3'-methoxy-[1,1'-biphenyl]-4-yl}ethoxy]pyrimidin-4-yl}phenyl)propanoic acid
4-{2-Amino-6-[(1R)-2,2,2-trifluor-1-(3'-methoxy-4-biphenylyl)ethoxy]-4-pyrimidinyl}-L-phenylalanin [German] [ACD/IUPAC Name]
4-{2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy-4-biphenylyl)ethoxy]-4-pyrimidinyl}-L-phenylalanine [ACD/IUPAC Name]
4-{2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-méthoxy-4-biphénylyl)éthoxy]-4-pyrimidinyl}-L-phénylalanine [French] [ACD/IUPAC Name]
945976-76-1 [RN]
J08E1J78GK
L-Phenylalanine, 4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]- [ACD/Index Name]
LX-1031
(2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]-4-pyrimidinyl]phenyl]propanoic acid
(2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      LX-1031 is an oral, small molecule tryptophan 5-hydroxylase (TPH) inhibitor that reduces serotonin (5-HT) synthesis peripherally. MedChem Express HY-13041
      LX-1031 is an oral, small molecule tryptophan 5-hydroxylase (TPH) inhibitor that reduces serotonin (5-HT) synthesis peripherally. ;IC50 value:;Target: tryptophan 5-hydroxylaseLX1031 has potential for illnesses characterized by excess 5-HT, such as diarrhea-predominant irritable bowel syndrome (IBS-D) and carcinoid diarrhea. MedChem Express HY-13041
      Metabolism/Protease MedChem Express HY-13041
      Metabolism/Protease; MedChem Express HY-13041
      Tryptophan hydroxylase MedChem Express HY-13041

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

Density: 1.3±0.1 g/cm3
Boiling Point: 715.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 386.6±35.7 °C
Index of Refraction: 1.608
Molar Refractivity: 138.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 3.43
ACD/KOC (pH 5.5): 16.38
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 3.31
ACD/KOC (pH 7.4): 15.78
Polar Surface Area: 134 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 399.1±3.0 cm3

Click to predict properties on the Chemicalize site


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