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ChemSpider 2D Image | Cobimetinib | C21H21F3IN3O2

Cobimetinib

  • Molecular FormulaC21H21F3IN3O2
  • Average mass531.310 Da
  • Monoisotopic mass531.063049 Da
  • ChemSpider ID17349374

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Cobimetinib [INN] [USAN] [Wiki]
{3,4-Difluor-2-[(2-fluor-4-iodphenyl)amino]phenyl}{3-hydroxy-3-[(2S)-2-piperidinyl]-1-azetidinyl}methanon [German] [ACD/IUPAC Name]
{3,4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-2-piperidinyl]-1-azetidinyl}methanone [ACD/IUPAC Name]
1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-[(2S)-piperidin-2-yl]azetidin-3-ol
934660-93-2 [RN]
Cobimetinib [Spanish] [INN]
Cobimétinib [French] [INN]
Cobimetinibum [Latin] [INN]
Cotellic [Trade name]
ER29L26N1X
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9645 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of <element>N</element>-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary am ino group from the azetidine ring of 3-[(2<stereo>S</stereo>)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vem urafenib for the treatment of patients with unresectable or metastatic melanoma. ChEBI CHEBI:90851
      A member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary am; ino group from th e azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vem; urafenib for the treatment of pa tients with unresectable or metastatic melanoma. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90851
      A member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patien ts with unresectable or metastatic melanoma. ChEBI CHEBI:90851

    • Bio Activity:

      Cobimetinib(GDC-0973; XL518) is a potent, highly selective inhibitor of mitogen-activated protein kinase kinase(MEK1/2).; IC50 value:; Target: MEK1/2; in vitro: The combination of GDC-0973 with the PI3K inhibitor GDC-0941 resulted in combination efficacy in vitro and in vivo via induction of biomarkers associated with apoptosis, including Bcl-2 family proapoptotic regulators [1].; in vivo: The population rate constants associated with tumor growth inhibition for GDC-0973 and GDC-0941 were 0.00102 and 0000651 ?M(-1) h(-1), respectively. MedChem Express HY-13064
      MAPK MedChem Express HY-13064
      MAPK ; MedChem Express HY-13064
      MEK MedChem Express HY-13064

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

Density: 1.7±0.1 g/cm3
Boiling Point: 565.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 296.1±30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 5.14
ACD/KOC (pH 5.5): 14.98
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 23.96
ACD/KOC (pH 7.4): 69.80
Polar Surface Area: 65 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 311.4±3.0 cm3

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