ChemSpider 2D Image | KD 5170 | C20H25N3O5S2

KD 5170

  • Molecular FormulaC20H25N3O5S2
  • Average mass451.560 Da
  • Monoisotopic mass451.123566 Da
  • ChemSpider ID24703908

More details:






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

26UQK478QL
940943-37-3 [RN]
Éthanethioate de S-(2-{6-[({4-[3-(diméthylamino)propoxy]phényl}sulfonyl)amino]-3-pyridinyl}-2-oxoéthyle) [French] [ACD/IUPAC Name]
Ethanethioic acid, S-[2-[6-[[[4-[3-(dimethylamino)propoxy]phenyl]sulfonyl]amino]-3-pyridinyl]-2-oxoethyl] ester [ACD/Index Name]
KD 5170
KD-5170
S-(2-{6-[({4-[3-(Dimethylamino)propoxy]phenyl}sulfonyl)amino]-3-pyridinyl}-2-oxoethyl) ethanethioate [ACD/IUPAC Name]
S-(2-{6-[({4-[3-(Dimethylamino)propoxy]phenyl}sulfonyl)amino]-3-pyridinyl}-2-oxoethyl)-ethanthioat [German] [ACD/IUPAC Name]
[940943-37-3]
ethanethioic acid S-[2-[6-[[[4-[3-(dimethylamino)propoxy]phenyl]sulfonyl]amino]-3-pyridinyl]-2-oxoethyl] ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

      White Solid Novochemy [NC-44501]
    • Safety:

      20/21/22 Novochemy [NC-44501]
      20/21/36/37/39 Novochemy [NC-44501]
      GHS07; GHS09 Novochemy [NC-44501]
      H332; H403 Novochemy [NC-44501]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44501]
      R52/416 Novochemy [NC-44501]
      Warning Novochemy [NC-44501]
    • Bio Activity:

      Class I and II histone deacetylase (HDAC) inhibitor (IC50 = 0.045 ?M; EC50 = 0.025 ?M in HeLa screening and HeLa cell-based assays, respectively). Exhibits broad spectrum inhibition of HDAC classes I and II in assays using purified recombinant human isoforms. Displays less potent inhibition of HDAC2 (IC50 values are 0.014, 0.020, 0.026, 0.075 and 2.0 ?M for HDAC6, HDAC1, HDAC4, HDAC3 and HDAC2 res pectively). Displays cytotoxicity against numerous cell lines derived from human tumors. Orally available. Tocris Bioscience 4001
      Class I and II histone deacetylase inhibitor Tocris Bioscience 4001

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.6±34.3 °C
Index of Refraction: 1.596
Molar Refractivity: 117.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 139 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 344.7±3.0 cm3

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