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[ CAS No. 745017-94-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 745017-94-1
Chemical Structure| 745017-94-1
Structure of 745017-94-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 745017-94-1 ]

CAS No. :745017-94-1 MDL No. :MFCD25976742
Formula : C39H65N5O8 Boiling Point : -
Linear Structure Formula :- InChI Key :MFRNYXJJRJQHNW-DEMKXPNLSA-N
M.W : 731.96 Pubchem ID :10395173
Synonyms :
MMAF

Calculated chemistry of [ 745017-94-1 ]

Physicochemical Properties

Num. heavy atoms : 52
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.72
Num. rotatable bonds : 25
Num. H-bond acceptors : 9.0
Num. H-bond donors : 4.0
Molar Refractivity : 205.97
TPSA : 166.61 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -9.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.57
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 4.87
Consensus Log Po/w : 2.99

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -4.14
Solubility : 0.0534 mg/ml ; 0.000073 mol/l
Class : Moderately soluble
Log S (Ali) : -5.23
Solubility : 0.00432 mg/ml ; 0.0000059 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.22
Solubility : 0.000441 mg/ml ; 0.000000603 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.96

Safety of [ 745017-94-1 ]

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 [ 745017-94-1 ]

* 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 [ 745017-94-1 ]
  • Downstream synthetic route of [ 745017-94-1 ]

[ 745017-94-1 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 1369427-27-9 ]
  • [ 745017-94-1 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogenchloride In 1,4-dioxane; water at 20℃; for 0.583333 h; (S)-2-((2R,3R)-3-((S)- 1 -((6S ,9S, 12S, 1 3R)- 12-((S)-sec-butyl)-6,9-diisopropyl- 13- methoxy-2,2,5,11 -tetramethyl-4,7, 1 0-trioxo-3 -oxa-5 ,8,11 -triazapenta-decan- 15- oyl)pyrrolidin-2-yl)-3 -methoxy-2-methylpropanamido)-3 -phenylpropanoic acid (25 mg,0.030 mmol) in the mixture of HC1 (conc. 0.3 ml) and 1,4-dioxane (0.9 ml) was stirred at RT for 35 mm. The mixture was diluted with EtOH (1.0 ml) and toluene (1.0 ml), concentrated and re-evaporated with EtOH/toluene (2:1) to afford the title compound as a white solid (22 mg, -400percent yield) for the next step without further purification. LC-MS (ESI) mlz calcd. for C39H66N508 [M+Hj: 732.48, found: 732.60.
150 mg With hydrogenchloride In 1,4-dioxane at 20℃; for 2 h; Compound 12-5 was dissolved in 4N HClDioxane. The reactionmixture was stirred at room temperature for 2 hours and concentrated in vacuo and purified by HPLCto give 150mg of compound 12-6.
56 mg With trifluoroacetic acid In dichloromethane at 20℃; for 5 h; General procedure: LiOHH2O (5 mg, 0.12 mmol) was added to a solution of 18a (30 mg, 0.06 mmol) in MeOH (2 mL) and water (1 mL) at room temperature. After stirring at room temperature for 3 h, the reaction mixture was concentrated in vacuo and the obtained residue was redissolved in water (5 mL). The mixture was acidified to pH 4e5 by addition of 1 N HCl and a white precipitate was formed. The solid was collected and dried to afford the free acid species as a white solid. The obtained solid was dissolved in CH2Cl2 (2.5 mL), TFA (68 mg, 0.6 mmol) was added and the reaction mixture was stirred at room temperature for about 5 h and then concentrated under reduced pressure. The crude residue was purified by preparative HPLC (SB-C18 column, 5 mm, 9.4 250 mm, 40percent CH3CN/60percent H2O) to yield the desired product (24 mg, 93percent over 2 steps) as a white solid;
Reference: [1] Patent: WO2015/155753, 2015, A2, . Location in patent: Page/Page column 101
[2] Patent: WO2018/86139, 2018, A1, . Location in patent: Page/Page column 192; 193
[3] Patent: WO2012/166560, 2012, A1, . Location in patent: Page/Page column 165
[4] Patent: WO2013/185117, 2013, A1, . Location in patent: Paragraph 00453
[5] Patent: WO2016/59622, 2016, A2, . Location in patent: Page/Page column 130
[6] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
  • 2
  • [ 1415246-61-5 ]
  • [ 745017-94-1 ]
Reference: [1] Patent: WO2012/166560, 2012, A1,
[2] Patent: WO2013/185117, 2013, A1,
[3] Patent: WO2015/155753, 2015, A2,
[4] Patent: WO2016/59622, 2016, A2,
[5] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
[6] Patent: WO2018/86139, 2018, A1,
[7] Patent: WO2018/86139, 2018, A1,
  • 3
  • [ 13734-41-3 ]
  • [ 745017-94-1 ]
Reference: [1] Patent: WO2015/155753, 2015, A2,
[2] Patent: WO2016/59622, 2016, A2,
[3] Patent: WO2018/86139, 2018, A1,
[4] Patent: WO2018/86139, 2018, A1,
  • 4
  • [ 45170-31-8 ]
  • [ 745017-94-1 ]
Reference: [1] Patent: WO2015/155753, 2015, A2,
[2] Patent: WO2016/59622, 2016, A2,
[3] Patent: WO2018/86139, 2018, A1,
[4] Patent: WO2018/86139, 2018, A1,
  • 5
  • [ 1415246-55-7 ]
  • [ 745017-94-1 ]
Reference: [1] Patent: WO2012/166560, 2012, A1,
[2] Patent: WO2013/185117, 2013, A1,
[3] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
  • 6
  • [ 1415246-54-6 ]
  • [ 745017-94-1 ]
Reference: [1] Patent: WO2012/166560, 2012, A1,
[2] Patent: WO2013/185117, 2013, A1,
  • 7
  • [ 1415246-58-0 ]
  • [ 745017-94-1 ]
Reference: [1] Patent: WO2012/166560, 2012, A1,
[2] Patent: WO2013/185117, 2013, A1,
  • 8
  • [ 7524-50-7 ]
  • [ 745017-94-1 ]
Reference: [1] Patent: WO2012/166560, 2012, A1,
  • 9
  • [ 161485-88-7 ]
  • [ 745017-94-1 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
  • 10
  • [ 161485-82-1 ]
  • [ 745017-94-1 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
  • 11
  • [ 120205-50-7 ]
  • [ 745017-94-1 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
  • 12
  • [ 132202-88-1 ]
  • [ 745017-94-1 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
  • 13
  • [ 132149-80-5 ]
  • [ 745017-94-1 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
  • 14
  • [ 15761-39-4 ]
  • [ 745017-94-1 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
  • 15
  • [ 69610-40-8 ]
  • [ 745017-94-1 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
  • 16
  • [ 69610-41-9 ]
  • [ 745017-94-1 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
  • 17
  • [ 159173-43-0 ]
  • [ 745017-94-1 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
  • 18
  • [ 159173-40-7 ]
  • [ 745017-94-1 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
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