ChemSpider 2D Image | Rociletinib | C27H28F3N7O3

Rociletinib

  • Molecular FormulaC27H28F3N7O3
  • Average mass555.552 Da
  • Monoisotopic mass555.220581 Da
  • ChemSpider ID30646712

More details:






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

. N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5- (trifluoromethyl)pyrimidin-4-yl]amino}phenyl)prop-2-enamide
1374640-70-6 [RN]
2-Propenamide, N-[3-[[2-[[4-(4-acetyl-1-piperazinyl)-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]- [ACD/Index Name]
72AH61702G
9986
CO 1686
CO-1686
N-(3-{[2-{[4-(4-Acetyl-1-piperazinyl)-2-methoxyphenyl]amino}-5-(trifluormethyl)-4-pyrimidinyl]amino}phenyl)acrylamid [German] [ACD/IUPAC Name]
N-(3-{[2-{[4-(4-Acetyl-1-piperazinyl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)-4-pyrimidinyl]amino}phenyl)acrylamide [ACD/IUPAC Name]
N-(3-{[2-{[4-(4-Acétyl-1-pipérazinyl)-2-méthoxyphényl]amino}-5-(trifluorométhyl)-4-pyrimidinyl]amino}phényl)acrylamide [French] [ACD/IUPAC Name]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      EGFR inhibitor TargetMol T2369
    • Bio Activity:

      CO-1686 is a novel, irreversible and orally delivered kinase inhibitor that specifically targets the mutant forms of EGFR including T790M(IC50=21 nM). MedChem Express http://www.medchemexpress.com/nu-7026.html, HY-15729
      CO-1686 is a novel, irreversible and orally delivered kinase inhibitor that specifically targets the mutant forms of EGFR including T790M(IC50=21 nM). ;IC50 Value: 21.5?1.7 nM (EGFRL858R/T790M); 303.3 ? 26.7 nM (EGFRWT) [1];In vitro: CO-1686 is a potent inhibitor of EGFR L858R/T790M kinase (kinact/Ki = (2.41 ? 0.30) x 105 M-1s-1) and is approximately 22-fold selective over WT EGFR (kinactt/Ki = (1.12 ? 0.14) x 104 M-1s-1). CO-1686 potently inhibited proliferation in the mutant-EGFR NSCLC cellswith GI50 values ranging from 7 - 32 nM. In comparison, the GI50 value for A431 cells, an epidermoid cell line that is driven by amplified WT EGFR(19), was 547 nM. Two cell linesexpressing WT EGFR in the presence of an N- or KRAS mutation (NCI-H1299 and NCI-H358,respectively) were inhibited by CO-1686 at a concentration of 4275 and 1806 nM, respectively [1].;In vivo: CO-1686 displayed high oral bioavailability (65%) and a relatively long half-life of 2.6 hours when dosed at 20 mg/kg. Tumor MedChem Express HY-15729
      EGFR MedChem Express HY-15729
      JAK/STAT Signaling MedChem Express HY-15729
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-15729
      Mutant EGFR TargetMol T2369
      Tyrosine Kinase/Adaptors TargetMol T2369

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 144.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 122.35
ACD/KOC (pH 5.5): 1073.98
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.25
ACD/KOC (pH 7.4): 1116.99
Polar Surface Area: 112 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 404.7±3.0 cm3

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