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[ CAS No. 117928-94-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 117928-94-6
Chemical Structure| 117928-94-6
Structure of 117928-94-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 117928-94-6 ]

CAS No. :117928-94-6 MDL No. :MFCD12912477
Formula : C18H31N5O6 Boiling Point : -
Linear Structure Formula :- InChI Key :GIBQQARAXHVEGD-BSOLPCOYSA-N
M.W : 413.47 Pubchem ID :14539800
Synonyms :
GLYX-13;BV-102;TPPT-amide
Chemical Name :(S)-N-((2S,3R)-1-Amino-3-hydroxy-1-oxobutan-2-yl)-1-((S)-1-((2S,3R)-2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

Calculated chemistry of [ 117928-94-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 109.37
TPSA : 179.29 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : -2.76
Log Po/w (WLOGP) : -3.73
Log Po/w (MLOGP) : -2.47
Log Po/w (SILICOS-IT) : -1.9
Consensus Log Po/w : -1.8

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.0
Solubility : 409.0 mg/ml ; 0.989 mol/l
Class : Very soluble
Log S (Ali) : -0.45
Solubility : 146.0 mg/ml ; 0.353 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.83
Solubility : 2810.0 mg/ml ; 6.79 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.22

Safety of [ 117928-94-6 ]

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 [ 117928-94-6 ]

* 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 [ 117928-94-6 ]
  • Downstream synthetic route of [ 117928-94-6 ]

[ 117928-94-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1148-11-4 ]
  • [ 117928-94-6 ]
Reference: [1] Patent: WO2017/136348, 2017, A1,
[2] Molecules, 2018, vol. 23, # 5,
  • 2
  • [ 16652-71-4 ]
  • [ 117928-94-6 ]
Reference: [1] Molecules, 2018, vol. 23, # 5,
  • 3
  • [ 147-85-3 ]
  • [ 117928-94-6 ]
Reference: [1] Patent: WO2017/136348, 2017, A1,
[2] Patent: WO2017/136348, 2017, A1,
  • 4
  • [ 17708-83-7 ]
  • [ 117928-94-6 ]
Reference: [1] Patent: WO2017/136348, 2017, A1,
  • 5
  • [ 7360-23-8 ]
  • [ 117928-94-6 ]
Reference: [1] Patent: WO2017/136348, 2017, A1,
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