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Chemical Structure| 149709-59-1 Chemical Structure| 149709-59-1

Structure of 149709-59-1

Chemical Structure| 149709-59-1

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CAS No.: 149709-59-1

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Product Details of [ 149709-59-1 ]

CAS No. :149709-59-1
Formula : C25H31NO4
M.W : 409.52
SMILES Code : O=C(OCC)/C(C)=C/[C@H](NC(OC(C)(C)C)=O)CC1=CC=C(C2=CC=CC=C2)C=C1
MDL No. :MFCD23378892
InChI Key :QOCQMJHAWNNWAV-BKELBIJQSA-N
Pubchem ID :58027475

Safety of [ 149709-59-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 149709-59-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 30
Num. arom. heavy atoms 12
Fraction Csp3 0.36
Num. rotatable bonds 11
Num. H-bond acceptors 4.0
Num. H-bond donors 1.0
Molar Refractivity 119.85
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

64.63 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

4.67
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

5.43
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

5.3
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

4.17
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

5.24
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

4.96

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-5.37
Solubility 0.00175 mg/ml ; 0.00000427 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-6.54
Solubility 0.000117 mg/ml ; 0.000000286 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-7.19
Solubility 0.0000264 mg/ml ; 0.0000000644 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 Yes
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 Yes
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 Yes
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 Yes
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-4.94 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 1.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 1.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

2.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<3.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 4.13

Application In Synthesis of [ 149709-59-1 ]

* 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.

  • Downstream synthetic route of [ 149709-59-1 ]

[ 149709-59-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 149709-59-1 ]
  • [ 1012341-48-8 ]
YieldReaction ConditionsOperation in experiment
70% With ethanol; lithium hydroxide; at 35.0℃; for 1.0h; 6) To 94.6g (4R) -5- [1,1'-biphenyl] -4-yl-4-[[tert-butoxycarbonyl] amino] -2-methyl-2-pentenoic acid ethyl esterAdd 473mL ethanolAnd 13.7g of lithium hydroxide, stirred at 35 for 1h,After the reaction, the crystals were concentrated to obtain 61.4g(R, E) -5-([1,1'-biphenyl] -4-yl) -4-((tert-butoxycarbonyl) amino) -2-methyl-2-pentenoic acid;(70% yield);
With lithium hydroxide; ethanol; Example 1: (E)-(R)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methylpent-2-enoic acid; [Show Image] (E)-(R)-5-Biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methylpent-2-enoic acid ethyl ester (CASNo. 149709-59-1) is hydrolysed using lithium hydroxide in ethanol to yield (E)-(R)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methylpent-2-enoic acid. White solid. deltaH (400 MHz; DMSO) 1.31 (9H, s, (CH3)3), 1.59 (3H, s, 1-CH3), 2.68 (1H, dd, J 6.8, 13.2, 5-HA), 2.86 (1H, m, 5-HB), 4.44 (1H, m, 4-H), 6.51 (1H, d, J 9.2, 3-H), 7.16 (1H, d, J 8.0, NH), 7.26 (2H, d, J 8.0, Ar-ortho-H(Ph)), 7.31 (1H, t, J 7.6, Ar-(Ph)-para-H), 7.40 (2H, t, J 8.0, Ar-(Ph)-meta-H), 7.54 (2H, d, J 8.0, Ar-meta-H(Ph), 7.60 (2H, d, J 7.6, Ar-(Ph)-ortho-H), 12.26 (1H, s, CO2H); m/z (+ESI) 404 ([MNa]+, 17%), 382 ([MH]+, 2), 326 (10), 264 (100), 167 (13).
With lithium hydroxide; at 80.0℃; for 1.0h; 0.1833 mol of compound I,1 L of isopropyl acetate,1.00 mol of NaBr,Was added to a 2 L flask,Stirring at 20 C for 30 min,Then the temperature is controlled to 20 C,Add TEMPO;Step 2 Preparation of NaClO-NaHCO3 aqueous solution:1.25 mol of NaHCO3 was dissolved in 360 ml of water,An aqueous NaCl solution containing 0.220 mol of available chlorine was added dropwise to the solution at a temperature of 10-15 C;Step 3 An aqueous solution of NaClO-NaHCO3 prepared in Step 2 was added dropwise to the isopropyl acetate solution of Compound I-NaBr,10-15 temperature drop in 80min,And then adding sodium thiosulfate solution to terminate the reaction,Layered organic phase,Washed with aqueous NaCl solution,To obtain the isopropyl acetate solution of compound II;Step 4 To a solution of compound II in isopropyl acetate,Add phosphorusYe Lide,30 reaction 1h,Add a water to the lemonAcid terminates the reaction,And insulation 0.5h.Dispensing,Washed with organic phase,The compound III was distilled under reduced pressure;Step 5 To the resulting compound III was added 1.3 mol of lithium hydroxide,80 insulation reflux 1h,Cooling crystallization,Filter,Dried to obtain 56.1 g of compound IV dry product,The molar yield was 80.25%Purity 99.30%.TEMPOtempDefinitions of temponounthe speed at which a passage of music is or should be played.Listening to music with a slow tempo helps calm the mind.synonyms: speed, cadence, rhythm, beat, time, pulse, measure, meterthe rate or speed of motion or activity; pace.the tempo of life dictated by a heavy workloadsynonyms: pace, rate, speed, velocityTranslations of temponounspeed, rate, velocity, pace, tempo, quicknessbeat, tempo, time, racket, racquet, tempitempi, tempotempoGoogle Translate for Business:Translator ToolkitWebsite TranslatorGlobal Market Finder
55.4 g With lithium hydroxide; In ethanol; water; at 80.0℃; for 1.0h; Step 1 to 800g95% ethanol and 400g of pure water, the compound I, 1.3mol lithium hydroxide 0.1833mol, 80C insulation reflux 1H, cooled to active carbon is added 9% by weight of Compound I 42 C , heated to reflux for 80 deg.] C incubation 2h. Step 2 was filtered hot, aqueous citric acid was added to the filtrate, the reaction was terminated, 80 deg.] C to reflux IH heat, cooling crystallization, filtration and drying to obtain 55.4 g of dried compound II, molar yield of 79.05%, 99.20% purity.
23.3 g (3) (R,E)-5-((1,1'-biphenyl)-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpent-2-enoic acid ethyl ester Was added 83 g of ethanol, 150 g of water and 4.57 g of lithium hydroxide and heated to reflux, TLC monitoring of raw materials, (R,E)-5-((1,1'-biphenyl)-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpent-2-enoic acid ethyl ester disappear after concentration to dry concentrate; (4) 200 g of water and 25 g of activated clay were added to the concentrate obtained in step (3) and stirred at room temperature for 1 hour, Then filtered, and 250 g of ethanol was added to the filtrate, 11.46 g of acetic acid was added dropwise and heated to reflux for 15 minutes and then cooled to 5 to 10 C Stir, the precipitation of solid is the final product of sand library (R,E)-5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methyl-2-pentenoic acid, 23.3 g, molar yield 79.9%, purity 98.8%, triphenylphosphine oxide content 0.008%.

 

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