ChemSpider 2D Image | Abemaciclib | C27H32F2N8

Abemaciclib

  • Molecular FormulaC27H32F2N8
  • Average mass506.593 Da
  • Monoisotopic mass506.271790 Da
  • ChemSpider ID29340700

More details:

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

1231929-97-7 [RN]
20351282 [Beilstein]
2-Pyrimidinamine, N-[5-[(4-ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]- [ACD/Index Name]
abemaciclib [Spanish] [INN]
Abemaciclib [INN] [USAN] [Wiki]
abémaciclib [French] [INN]
abemaciclibum [Latin] [INN]
N-( {5-[(4-Ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine [ACD/IUPAC Name]
N-[5-[(4-Ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinamine
N-{5-[(4-Ethyl-1-piperazinyl)methyl]-2-pyridinyl}-5-fluor-4-(4-fluor-1-isopropyl-2-methyl-1H-benzimidazol-6-yl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10036 [DBID]
60UAB198HK [DBID]
LY2835219 [DBID]
UNII:60UAB198HK [DBID]
UNII-60UAB198HK [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      CDK inhibitor TargetMol T2381

    • Bio Activity:

      CDK MedChem Express HY-16297A
      CDK4, CDK6 TargetMol T2381
      Cell Cycle/Checkpoint TargetMol T2381
      Cell Cycle/DNA Damage MedChem Express HY-16297A
      Cell Cycle/DNA Damage; MedChem Express HY-16297A
      LY2835219 is a potent and selective inhibitor of CDK4 and CDK6 with IC50 of 2 nM and 10 nM, respectively. MedChem Express
      LY2835219 is a potent and selective inhibitor of CDK4 and CDK6 with IC50 of 2 nM and 10 nM, respectively.; IC50 Value: 2 nM(CDK4); 10 nM(CDK6); Target: CDK4/6; in vitro: LY2835219 is an orally available cyclin-dependent kinase (CDK) inhibitor that targets the CDK4 (cyclin D1) and CDK6 (cyclin D3) cell cycle pathway, with potential antineoplastic activity. MedChem Express HY-16297A
      LY2835219 is a potent and selective inhibitor of CDK4 and CDK6 with IC50 of 2 nM and 10 nM, respectively.;IC50 Value: 2 nM(CDK4); 10 nM(CDK6);Target: CDK4/6;In vitro: LY2835219 is an orally available cyclin-dependent kinase (CDK) inhibitor that targets the CDK4 (cyclin D1) and CDK6 (cyclin D3) cell cycle pathway, with potential antineoplastic activity. LY2835219 specifically inhibits CDK4 and 6, thereby inhibiting retinoblastoma (Rb) protein phosphorylation in early G1. Inhibition of Rb phosphorylation prevents CDK-mediated G1-S phase transition, thereby arresting the cell cycle in the G1 phase, suppressing DNA synthesis and inhibiting cancer cell growth. Overexpression of the serine/threonine kinases CDK4/6, as seen in certain types of cancer, causes cell cycle deregulation. ;In vivo: LY2835219 saturates BBB efflux with an unbound plasma IC50 of about 95 nM. The percent of dose in brain for LY2835219-MsOH is 0.5?3.9%. In both a subcutaneous and intracranial human glioblastoma mod MedChem Express HY-16297A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 689.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 370.7±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 140.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.61
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 39.26
ACD/KOC (pH 7.4): 356.51
Polar Surface Area: 75 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 382.3±7.0 cm3

Click to predict properties on the Chemicalize site


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