PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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

{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]
934660-93-2 [RN]
9645
Cobimetinib [Spanish] [INN]
Cobimétinib [French] [INN]
Cobimetinibum [Latin] [INN]
Cotellic [Trade name]
ER29L26N1X
More...
  • 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
    • 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

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

Click to predict properties on the Chemicalize site






Advertisement