ChemSpider 2D Image | Telotristat | C25H22ClF3N6O3

Telotristat

  • Molecular FormulaC25H22ClF3N6O3
  • Average mass546.929 Da
  • Monoisotopic mass546.139404 Da
  • ChemSpider ID28189675

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(S)-2-amino-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)propanoic acid
1033805-28-5 [RN]
4-(2-Amino-6-{(1R)-1-[4-chlor-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluorethoxy}-4-pyrimidinyl)-L-phenylalanin [German] [ACD/IUPAC Name]
4-(2-Amino-6-{(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy}-4-pyrimidinyl)-L-phenylalanine [ACD/IUPAC Name]
4-(2-Amino-6-{(1R)-1-[4-chloro-2-(3-méthyl-1H-pyrazol-1-yl)phényl]-2,2,2-trifluoroéthoxy}-4-pyrimidinyl)-L-phénylalanine [French] [ACD/IUPAC Name]
L-Phenylalanine, 4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-4-pyrimidinyl]- [ACD/Index Name]
Telotristat [USAN]
(2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoic acid
(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
(2S)-2-Amino-3-[4-[2-amino-6-[[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethyl]oxy]pyrimidin-4-yl]phenyl]propanoic acid
More...

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

381V4FCV2Z [DBID]
9324 [DBID]
LP-778902 [DBID]
LX1606 [DBID]
UNII:381V4FCV2Z [DBID]
UNII-381V4FCV2Z [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Metabolism/Protease MedChem Express HY-13055B
      Metabolism/Protease; MedChem Express HY-13055B
      Telotristat is the active metabolite of LX1606(Telotristat etiprate), which is an orally bioavailable, small-molecule, tryptophan hydroxylase (TPH) inhibitor with potential antiserotonergic activity. MedChem Express
      Telotristat is the active metabolite of LX1606(Telotristat etiprate), which is an orally bioavailable, small-molecule, tryptophan hydroxylase (TPH) inhibitor with potential antiserotonergic activity.; IC50 value:; Target: tryptophan hydroxylase; in vitro:; in vivo: LX1606 (LX 1606, LX-1606) is useful for Neurological Diseas [1]. MedChem Express HY-13055B
      Telotristat is the active metabolite of LX1606(Telotristat etiprate), which is an orally bioavailable, small-molecule, tryptophan hydroxylase (TPH) inhibitor with potential antiserotonergic activity.;IC50 value:;Target: tryptophan hydroxylase;In vitro:;In vivo: LX1606 (LX 1606, LX-1606) is useful for Neurological Diseas [1]. LX1606 were given orally to mice. LX1606 reduced 5-HT significantly in the gut and blood but not in the brain. oral LX1032 reduced the severity of TNBS-induced colitis; the expression of 24% of 84 genes encoding inflammation-related cytokines and chemokines was lowered at least fourfold and the reduced expression of 17% was statistically significant [1]. Treatment with LX1606 showed a strong positive effect in ameliorating TNBS-induced IBD in mice as assessed by various parameters of disease development. These preclinical data demonstrate that inhibition of TPH activity by LX1606 may provide a new approach for the treatment of IBD and its serotonin-mediated sy MedChem Express HY-13055B
      Tryptophan hydroxylase MedChem Express HY-13055B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 731.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 396.0±35.7 °C
Index of Refraction: 1.650
Molar Refractivity: 132.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.77
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.51
Polar Surface Area: 142 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 362.4±7.0 cm3

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