ChemSpider 2D Image | vismodegib | C19H14Cl2N2O3S

vismodegib

  • Molecular FormulaC19H14Cl2N2O3S
  • Average mass421.297 Da
  • Monoisotopic mass420.010223 Da
  • ChemSpider ID23337846

More details:



Featured data source



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

25X868M3DS
2-Chlor-N-[4-chlor-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[4-chloro-3-(2-pyridinyl)phényl]-4-(méthylsulfonyl)benzamide [French] [ACD/IUPAC Name]
879085-55-9 [RN]
9311
vismodegib [Spanish] [INN]
vismodégib [French] [INN]
vismodegibum [Latin] [INN]
висмодегиб [Russian] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
GDC 0449 [DBID]
GDC-0449 [DBID]
HhAntag691 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-16123]
    • Safety:

      20/21/22 Novochemy [NC-16123]
      20/21/36/37/39 Novochemy [NC-16123]
      5 Axon Medchem 1500
      GHS07; GHS09 Novochemy [NC-16123]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1500
      H332; H403 Novochemy [NC-16123]
      IRRITANT Matrix Scientific 094222
      L01XX43 Wikidata Q2070286
      no pictogram Axon Medchem 1500
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1500
      P309+P311; P211; P242 Novochemy [NC-16123]
      R52/53 Novochemy [NC-16123]
      Warning Novochemy [NC-16123]
      Warning Axon Medchem 1500
    • Target Organs:

      Hedgehog/Smoothened Receptor antagonist TargetMol T2590
    • Chemical Class:

      A benzamide obtained by formal condensation between the carboxy group of 2-chloro-4-(methylsulfonyl)benzoic acid and the anilino group of 4-chloro-3-(pyridin-2-yl)aniline. Used for the treatment metas tatic basal cell carcinoma. ChEBI CHEBI:66903
    • Bio Activity:

      Hedgehog MedChem Express HY-10440
      Hedgehog/Smoothened Receptor TargetMol T2590
      Stem Cell TargetMol T2590
      Vismodegib (GDC-0449) is a more potent novel and specific synthetic oral hedgehog pathway inhibitor with an IC50 of 3 nM; also inhibits P-gp with IC50 of 3.0 ?M.; IC50 value: 3 nM (hedgehog); 3.0 uM (P-gp) [1]; Target: hedgehog; in vitro: GDC-0449 targets the Hedgehog signaling pathway, blocking the activities of the Hedgehog-ligand cell surface receptors PTCH and/or SMO and suppressing Hedgehog signaling. MedChem Express HY-10440
      Wnt/Hedgehog/Notch MedChem Express HY-10440
      Wnt/Hedgehog/Notch; MedChem Express HY-10440

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

Density: 1.4±0.1 g/cm3
Boiling Point: 561.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 105.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.23
ACD/KOC (pH 5.5): 1178.72
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.90
ACD/KOC (pH 7.4): 1201.50
Polar Surface Area: 85 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 292.5±3.0 cm3

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