ChemSpider 2D Image | Sonidegib | C26H26F3N3O3

Sonidegib

  • Molecular FormulaC26H26F3N3O3
  • Average mass485.498 Da
  • Monoisotopic mass485.192627 Da
  • ChemSpider ID25027390
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

[1,1'-Biphenyl]-3-carboxamide, N-[6-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)- [ACD/Index Name]
0RLU3VTK5M
9394
956697-53-3 [RN]
Erismodegib [USAN]
LDE 225
LDE225
N-{6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-3-pyridinyl}-2-methyl-4'-(trifluormethoxy)-3-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-{6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-3-pyridinyl}-2-methyl-4'-(trifluoromethoxy)-3-biphenylcarboxamide [ACD/IUPAC Name]
N-{6-[(2R,6S)-2,6-Diméthyl-4-morpholinyl]-3-pyridinyl}-2-méthyl-4'-(trifluorométhoxy)-3-biphénylcarboxamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1619
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1619
      no pictogram Axon Medchem 1619
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1619
      Warning Axon Medchem 1619
    • Chemical Class:

      A member of the classo of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid with the amino group of 6- (2,6-dimethylmorpholin-4-yl)pyridin-3-amine. Used (as its phosphate salt) for treatment of locally advanced basal cell carcinoma. ChEBI CHEBI:90863
    • Bio Activity:

      LDE225 (NVP-LDE225; Erismodegib) is a Smoothened (Smo) antagonist, inhibiting Hedgehog (Hh) signaling with IC50 of 1.3 nM (mouse) and 2.5 nM (human), respectively. MedChem Express
      LDE225 (NVP-LDE225; Erismodegib) is a Smoothened (Smo) antagonist, inhibiting Hedgehog (Hh) signaling with IC50 of 1.3 nM (mouse) and 2.5 nM (human), respectively.; IC50 value: 1.3 nM/2.5 nM (Hh signaling Mouse/Human) [1]; Target: Smoothened; in vitro: LDE225 inhibits TM3 luciferized cell line with 0.6 nM and 8 nM, at the presence of 1 nM and 25 nM Hh agonist Ag1.5, respectively [1]. MedChem Express HY-16582A
      LDE225 (NVP-LDE225; Erismodegib) is a Smoothened (Smo) antagonist, inhibiting Hedgehog (Hh) signaling with IC50 of 1.3 nM (mouse) and 2.5 nM (human), respectively.;IC50 value: 1.3 nM/2.5 nM (Hh signaling Mouse/Human) [1];Target: Smoothened;In vitro: LDE225 inhibits TM3 luciferized cell line with 0.6 nM and 8 nM, at the presence of 1 nM and 25 nM Hh agonist Ag1.5, respectively [1]. ;In vivo: LDE225 is highly bound to mouse, rat, and human plasma proteins (>99%) and moderately bound to dog and monkey plasma proteins (77 and 85%, respectively). LDE225 has high permeability (90.8% in man) in the PAMPA assay. LDE225 shows good oral bioavailability ranging from 69 to 102% in preclinical species when dosed in solution. LDE225 is a weak base with a measured pKa of 4.20 and exhibits relatively poor aqueous solubility. LDE225 demonstrates dose-related antitumor activity. At a dose of 5 mg/kg/day qd, LDE225 significantly inhibits tumor growth, corresponding to a T/C value of 33%. When dosed MedChem Express HY-16582A
      Smo MedChem Express HY-16582A
      Wnt/Hedgehog/Notch MedChem Express HY-16582A
      Wnt/Hedgehog/Notch; MedChem Express HY-16582A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 544.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.1±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 126.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4753.76
ACD/KOC (pH 5.5): 14661.66
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5038.12
ACD/KOC (pH 7.4): 15538.65
Polar Surface Area: 64 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 386.8±3.0 cm3

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