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[ CAS No. 128517-07-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 128517-07-7
Chemical Structure| 128517-07-7
Chemical Structure| 128517-07-7
Structure of 128517-07-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 128517-07-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
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Product Citations

Product Details of [ 128517-07-7 ]

CAS No. :128517-07-7 MDL No. :MFCD18433404
Formula : C24H36N4O6S2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 540.70 Pubchem ID :-
Synonyms :
FR 901228;FK 228;US brand name: Istodax.;NSC 630176. depsipeptide;NSC 630176
Chemical Name :(1S,4S,7Z,10S,16E,21R)-7-Ethylidene-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentaone

Calculated chemistry of [ 128517-07-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 156.44
TPSA : 193.3 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.24
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : -0.09
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.41

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.47
Solubility : 0.0183 mg/ml ; 0.0000338 mol/l
Class : Moderately soluble
Log S (Ali) : -5.93
Solubility : 0.000628 mg/ml ; 0.00000116 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.39
Solubility : 0.022 mg/ml ; 0.0000407 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 7.19

Safety of [ 128517-07-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 128517-07-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 128517-07-7 ]
  • Downstream synthetic route of [ 128517-07-7 ]

[ 128517-07-7 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 180973-35-7 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
[2] Organic Letters, 2008, vol. 10, # 4, p. 613 - 616
[3] Chemistry - A European Journal, 2009, vol. 15, # 42, p. 11174 - 11186
[4] Journal of Organic Chemistry, 2008, vol. 73, # 23, p. 9353 - 9361
  • 2
  • [ 180973-22-2 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
[2] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 3
  • [ 180973-37-9 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
[2] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 4
  • [ 180973-36-8 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
[2] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 5
  • [ 2409-87-2 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
[2] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 6
  • [ 4070-48-8 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
[2] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 7
  • [ 180973-42-6 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
[2] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 8
  • [ 180973-32-4 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
[2] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 9
  • [ 180973-28-8 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
[2] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 10
  • [ 180973-30-2 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
[2] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 11
  • [ 180973-31-3 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
[2] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 12
  • [ 180973-34-6 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 13
  • [ 181141-25-3 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 14
  • [ 180973-33-5 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 15
  • [ 181141-24-2 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 16
  • [ 180973-26-6 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 17
  • [ 180973-24-4 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 18
  • [ 180973-41-5 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238
  • 19
  • [ 180973-40-4 ]
  • [ 128517-07-7 ]
Reference： [1] Journal of the American Chemical Society, 1996, vol. 118, # 30, p. 7237 - 7238

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