ChemSpider 2D Image | XL388 | C23H22FN3O4S

XL388

  • Molecular FormulaC23H22FN3O4S
  • Average mass455.502 Da
  • Monoisotopic mass455.131500 Da
  • ChemSpider ID28824127

More details:

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

1251156-08-7 [RN]
5-[4-(3-fluoro-4-methanesulfonyl-2-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]pyridin-2-amine
5-[4-(3-fluoro-4-methanesulfonyl-2-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]pyridin-2-amine
XL388
(7-(6-Amino-3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)(3-fluoro-2-methyl-4-(methylsulfonyl)phenyl)-methanone
(7-(6-aminopyridin-3-yl)-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)(3-fluoro-2-methyl-4-(methylsulfonyl)phenyl)methanone
[1251156-08-7] [RN]
[7-(6-Amino-3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl][3-fluor-2-methyl-4-(methylsulfonyl)phenyl]methanon [German] [ACD/IUPAC Name]
[7-(6-amino-3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl][3-fluoro-2-methyl-4-(methylsulfonyl)phenyl]-methanone
[7-(6-Amino-3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl][3-fluoro-2-methyl-4-(methylsulfonyl)phenyl]methanone [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 4893
      Kinases Tocris Bioscience 4893
      mTOR Tocris Bioscience 4893
      mTOR MedChem Express HY-13806
      PI3K/Akt/mTOR MedChem Express HY-13806
      PI3K/Akt/mTOR ; MedChem Express HY-13806
      Potent and selective mTOR inhibitor (IC50 = 9.9 nM). Inhibits mTOR activity in an ATP-competitive manner. Exhibits >300-fold selectivity for mTOR over PI 3-K and a range of other kinases. Displays ant itumor activity in athymic nude mice implanted with tumor xenografts. Tocris Bioscience 4893
      Potent and selective mTOR inhibitor (IC50 = 9.9 nM). Inhibits mTOR activity in an ATP-competitive manner. Exhibits >300-fold selectivity for mTOR over PI 3-K and a range of other kinases. Displays antitumor activity in athymic nude mice implanted with tumor xenografts. Tocris Bioscience 4893
      Potent and selective mTOR inhibitor; antitumor Tocris Bioscience 4893
      XL388 is a novel, highly potent, selective, and ATP-competitive mammalian target of rapamycin (mTOR) inhibitor with IC50 of 9.9 nM; 1000-fold selectivity over the closely related PI3K kinases. MedChem Express http://www.medchemexpress.com/unc0646.html, HY-13806
      XL388 is a novel, highly potent, selective, and ATP-competitive mammalian target of rapamycin (mTOR) inhibitor with IC50 of 9.9 nM; 1000-fold selectivity over the closely related PI3K kinases. ;IC50 Value: 9.9 nM [1];Target: mTOR;In vitro: Compound 28 (XL388) inhibited cellular phosphorylation of mTOR complex 1 (p-p70S6K, pS6, and p-4E-BP1) and mTOR complex 2 (pAKT (S473)) substrates.Furthermore, this compound displayed good pharmacokinetics and oral exposure in multiple species with moderate bioavailability. Oral administration of compound 28 to athymic nude mice implanted with human tumor xenografts afforded significant and dose-dependent antitumor activity [1].;In vivo: XL388 resulted in complete inhibition of MCF-7 xenograft tumor growth at both doses, with significant tumor regression of 22% and 40% below pretreatment values at the 50 and 100 mg/kg doses, respectively. Furthermore, 28 does not appear to show significant toxicity. Mice in the 50 mg/kg cohort over the course of MedChem Express HY-13806

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

Density: 1.4±0.1 g/cm3
Boiling Point: 738.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 400.5±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 118.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 2.27
ACD/KOC (pH 5.5): 37.46
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.04
ACD/KOC (pH 7.4): 214.82
Polar Surface Area: 111 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 336.2±3.0 cm3

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