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Chemical Structure| 174148-03-9 Chemical Structure| 174148-03-9
Chemical Structure| 174148-03-9

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CAS No.: 174148-03-9

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Product Details of [ 174148-03-9 ]

CAS No. :174148-03-9
Formula : C25H28N2O6
M.W : 452.50
SMILES Code : O=C(O)[C@H]1N(C(OC(C)(C)C)=O)C[C@@H](NC(OCC2C3=CC=CC=C3C4=CC=CC=C24)=O)C1
MDL No. :MFCD00673782
InChI Key :UPXRTVAIJMUAQR-BTYIYWSLSA-N
Pubchem ID :2756134

Safety of [ 174148-03-9 ]

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

Calculated chemistry of [ 174148-03-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 33
Num. arom. heavy atoms 12
Fraction Csp3 0.4
Num. rotatable bonds 9
Num. H-bond acceptors 6.0
Num. H-bond donors 2.0
Molar Refractivity 125.23
TPSA ?

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

105.17 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.48
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

3.77
Log Po/w (WLOGP)?

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

3.61
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.

2.6
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

2.36
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.96

Water Solubility

Log S (ESOL):?

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

-4.7
Solubility 0.00912 mg/ml ; 0.0000202 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.

-5.67
Solubility 0.000963 mg/ml ; 0.00000213 mol/l
Class?

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

Moderately 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

-5.23
Solubility 0.00265 mg/ml ; 0.00000586 mol/l
Class?

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

Moderately 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

 No
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

 No
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.

-6.38 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

 0.0
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

 0.0
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

 0.0
Bioavailability Score?

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

0.56

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

1.0 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)

 4.54

Application In Synthesis of [ 174148-03-9 ]

* 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 [ 174148-03-9 ]

[ 174148-03-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 23357-46-2 ]
  • [ 174148-03-9 ]
  • (2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(R)-(1,2,3,4-tetrahydro-naphthalen-1-yl)carbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 3h; To a solution of (2S,4S)-4-(((9H-fluoren-9-yl)methoxy)carbonylamino)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid (10 g, 22.2 mmol), (R)-1,2,3,4-tetrahydronaphthalen-1-amine (3.26 g, 22.2 mmol) and DIEA (14.28 g, 111 mmol) in DMF (100 mL) was added HATU (9.26 g, 24.4 mmol). The solution was stirred at room temperature for 3 h. The reaction was quenched by the addition of 200 mL H2O and then extracted with ethyl acetate (200 mL x 3). The combined organic layer was washed with brine, dried over anhydrous Na2SO4 and concentrated under vacuum. The crude residue was purified by flash column chromatography with 10~50% ethyl acetate in petroleum ether to afford (2S,4S)-tert-butyl 4-(((9H-fluoren-9-yl)methoxy)carbonylamino)-2-((R)-1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidine-1-carboxylate (12.0 g, 93%) as a white solid. MS (ESI) calculated for (C35H39N3O5) [M+H]+, 582.3; found, 582.0.
87% To a solution of (2S,45)-Boc-gamma-(Fmoc-amino)-proline (Chem-Impex, 6.00 g, 13.3 mmol) in DMF (20 mL) at 0 C were added EDC (3.05 g, 15.9 mmol), HOAt (2.17 g, 15.9 mmol) and NMM (4.38 mL, 39.8 mmol). The reaction mixture was stirred at ice bath temperature for 20 min then treated with a solution of (R)- 1,2,3, 4- tetrahydronaphthalen- 1 -amine (Alfa Aesar, 2.15 g, 14.6 mmol) in DMF (2 mL). The reaction mixture was stirred at rt for 1 h and cold water (100 mL) was added to the reaction mixture. The solid that formed was collected by filtration and washed with cold water (100 mL). The solid was dissolved in (( (200 mL) and the organic solution was washed with 5% aq. citric acid solution and brine, dried over MgS04, and filtered. The filtrate was concentrated in vacuo. The residue was dissolved in CH2CI2 and purified by flash column chromatography (gradient elution from 10 to 30% EtOAc in CH2CI2) provided the title compound (6.70 g, 87%) as a light tan solid. *H NMR (400 MHz, CDCI3) δ 7.79 (d, J= 7.5 Hz, 2H), 7.67 (d, J= 7.3 Hz, 2H), 7.42 (td, J= 7.2, 4.0 Hz, 2H), 7.37 - 7.03 (m, 6H), 5.22 (br. s., 1H), 4.57 - 4.23 (m, 5H), 3.68 - 3.49 (m, 2H), 2.91 - 2.74 (m, 2H), 2.52 (d, J= 13.4 Hz, 1H), 2.35 - 2.21 (m, 1H), 2.14 (d, J= 5.1 Hz, 1H), 1.97 - 1.80 (m, 3H), 1.44 (s, 9H); MS(ESI+) m/z 582.2 (M+H)+
87% To a solution of (2S,4S)-Boc-4-(Fmoc-amino)-proline (Chem-Impex, 6.00 g, 13.3 mmol) in DMF (20 mL) at 0 C were added EDC (3.05 g, 15.9 mmol), HOAt (2.17 g, 15.9 mmol) and NMM (4.38 mL, 39.8 mmol). The reaction mixture was stirred at ice bath temperature for 20 min then treated with a solution of (R)- 1 ,2, 3,4- tetrahydronaphthalen-1 -amine (Alfa Aesar, 2.15 g, 14.6 mmol) in DMF (2 mL). The reaction mixture was stirred at rt for 1 h and cold water (100 mL) was added to the reaction mixture. The solid that formed was collected by filtration and washed with cold water (100 mL). The solid was dissolved in CH2CI2 (200 mL) and the organic solution was washed with 5% aq. citric acid solution and brine, dried over MgS04, and filtered. The filtrate was concentrated in vacuo. The residue was dissolved in CH2C12 and purified by flash column chromatography (gradient elution from 10 to 30% EtOAc in CH2C12)provided the title compound (6.70 g, 87%) as a light tan solid. 1H NMR (400 MHz, CDCls) δ 7.79 (d, J= 7.5 Hz, 2H), 7.67 (d, J= 7.3 Hz, 2H), 7.42 (td, J= 7.2, 4.0 Hz, 2H), 7.37 - 7.03 (m, 6H), 5.22 (br. s., 1H), 4.57 - 4.23 (m, 5H), 3.68 - 3.49 (m, 2H), 2.91 - 2.74 (m, 2H), 2.52 (d, J= 13.4 Hz, 1H), 2.35 - 2.21 (m, 1H), 2.14 (d, J= 5.1 Hz, 1H), 1.97 - 1.80 (m, 3H), 1.44 (s, 9H); MS(ESI+) m/z 582.2 (M+
87% A) (2S,4S)-tert-Butyl 4-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-(((R)- 1 ,2,3 ,4-tetrahydronaphthalen- 1 -yl)carbamoyl)pyrrolidine- 1 -carboxylate [00147] To a solution of (2S,4S)-Boc-gamma-(Fmoc-amino)-proline (Chem-Impex, 6.00 g, 13.3 mmol) in DMF (20 mL) at 0 C were added EDC (3.05 g, 15.9 mmol), HOAt (2.17 g, 15.9 mmol) and 4-methylmorpholine (4.38 mL, 39.8 mmol). The reaction mixture was stirred at ice bath temperature for 20 min then treated with a solution of (R)- 1,2,3,4-tetrahydronaphthalen-l -amine (ALFA AESAR, 2.15 g, 14.6 mmol) in DMF (2 mL). The reaction mixture was stirred at rt for 1 h and cold water (100 mL) was added to the reaction mixture. The solid that formed was collected by filtration and washed with cold water (100 mL). The solid was dissolved in CH2CI2 (200 mL) and the organic solution was washed with 5% aq. citric acid solution and brine, dried over MgS04, and filtered. The filtrate was concentrated in vacuo. The residue was dissolved in CH2CI2 and purified by flash column chromatography (gradient elution from 10 to 30% EtOAc in CH2CI2) provided the title compound (6.7 g, 87%) as a light tan solid. XH NMR (400 MHz, CDCI3) δ 7.79 (d, J= 7.5 Hz, 2H), 7.67 (d, J= 7.3 Hz, 2H), 7.42 (td, J= 7.2, 4.0 Hz, 2H), 7.37 - 7.03 (m, 6H), 5.22 (br. s., 1H), 4.57 - 4.23 (m, 5H), 3.68 - 3.49 (m, 2H), 2.91 - 2.74 (m, 2H), 2.52 (d, J= 13.4 Hz, 1H), 2.35 - 2.21 (m, 1H), 2.14 (d, J= 5.1 Hz, 1H), 1.97 - 1.80 (m, 3H), 1.44 (s, 9H); MS(ESI+) m/z 582.2 (M+H)+.
87% To a solution of (2S,4S)-Boc-4-(Fmoc-amino)-proline (Chem-Impex, 6.00 g, 13.3 mmol) in DMF (20 mL) at 0 C. were added EDC (3.05 g, 15.9 mmol), HOAt (2.17 g, 15.9 mmol) and NMM (4.38 mL, 39.8 mmol). The reaction mixture was stirred at ice bath temperature for 20 min then treated with a solution of (R)-1,2,3,4-tetrahydronaphthalen-1-amine (ALFA AESAR, 2.15 g, 14.6 mmol) in DMF (2 mL). The reaction mixture was stirred at rt for 1 h and cold water (100 mL) was added to the reaction mixture. The solid that formed was collected by filtration and washed with cold water (100 mL). The solid was dissolved in CH2Cl2 (200 mL) and the organic solution was washed with 5% aq. citric acid solution and brine, dried over MgSO4, and filtered. The filtrate was concentrated in vacuo. The residue was dissolved in CH2Cl2 and purified by flash column chromatography (gradient elution from 10 to 30% EtOAc in CH2Cl2) provided the title compound (6.70 g, 87%) as a light tan solid. 1H NMR (400 MHz, CDCl3) δ 7.79 (d, J=7.5 Hz, 2H), 7.67 (d, J=7.3 Hz, 2H), 7.42 (td, J=7.2, 4.0 Hz, 2H), 7.37-7.03 (m, 6H), 5.22 (br. s., 1H), 4.57-4.23 (m, 5H), 3.68-3.49 (m, 2H), 2.91-2.74 (m, 2H), 2.52 (d, J=13.4 Hz, 1H), 2.35-2.21 (m, 1H), 2.14 (d, J=5.1 Hz, 1H), 1.97-1.80 (m, 3H), 1.44 (s, 9H); MS(ESI+) m/z 582.2 (M+H)+.
87% To a solution of (2S,4S)-l3oc-gamma-(Fmoc- amino)-proline (Chem-Impex, 6.00 g, 13.3 mmol) in DMF (20 mE) at 00 C. were added EDC (3.05 g, 15.9 mmol), HOAt (2.17 g, 15.9 mmol) and NMM (4.38 mE, 39.8 mmol). The reaction mixture was stirred at ice bath temperature for 20 mm then treated with a solution of (R)-1 ,2, 3,4-tetrahydronaphthalen- i-amine (Alfa Aesar, 2.15 g, 14.6 mmol) in DMF (2 mE). The reaction mixture was stirred at it for 1 hand cold water (100 mE) was added to the reaction mixture. The solid that formed was collected by filtration and washed with cold water (100 mE). The solid was dissolved in CH2C12 (200 mE) and the organic solution was washed with 5% aq. citric acid solution and brine, dried over MgSO4, and filtered. The filtrate was concentrated in vacuo. The residue was dissolved in CH2C12 and purified by flash colunm chromatography (gradient elution from 10 to 30% EtOAc in CH2C12) provided the title compound (6.70 g, 87%) as a light tan solid. ‘H NMR (400 MHz, CDC13) ? 7.79 (d, J=7.5 Hz, 2H), 7.67 (d, J7.3 Hz, 2H), 7.42 (td, J=7.2, 4.0 Hz, 2H), 7.37-7.03 (m, 6H), 5.22 (bt s., 1H), 4.57-4.23 (m, 5H), 3.68-3.49 (m, 2H), 2.91-2.74 (m, 2H), 2.52 (d, J=13.4 Hz, 1H), 2.35-2.21 (m, 1H), 2.14 (d, J=5.i Hz, 1H), 1.97- 1.80 (m, 3H), 1.44 (s, 9H); MS(ESI) mlz 582.2 (M+H).
9.6 g With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 0℃; for 4h; To a solution of (2S,4S )-4-(9H-fluoren-9 -ylmethoxycarbonylamino)-pyrrolidine- 1,2-dicarboxylic acid 1-tert-butyl ester (Aldrich) (7.5 g, 16.593 mmol) in DMF (100 mL) were addedHATU (6.93 g, 18.252 mmol) and DIPEA (14.36 mL, 82.965 mmol) and the mixture was cooled to 0 C. (R)-(1,2,3,4-tetrahydro-naphthalen-1-yl)amine (2.44 g, 16.593 mmol) was added dropwise and the cooling bath removed. After 4 h the mixture was diluted with ethyl acetate, washed with water, dried over sodium sulfate and concentrated to afford the title compound as an off white solid (9.6 g) which was used without purification. LC-MS: 582 (M+H).

  • 2
  • [ 23357-46-2 ]
  • [ 174148-03-9 ]
  • (2S,4S)-tert-butyl 4-(((9H-fluoren-9-yl)methoxy)carbonylamino)-2-((R)-1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 3h; To a solution of (2S,4S)-4-(((9H-fluoren-9-yl)methoxy)carbonylamino)-l-(tert- butoxycarbonyl)pyrrolidine-2-carboxylic acid (10 g, 22.2 mmol), (R)-l,2,3,4- tetrahydronaphthalen-l -amine (3.26 g, 22.2 mmol) and DIEA (14.28 g, 111 mmol) in DMF (100 mL) was added HATU (9.26 g, 24.4 mmol). The solution was stirred at room temperature for 3 h. The reaction was quenched by the addition of 200 mL H20 and then extracted with ethyl acetate (200 mL x 3). The combined organic layer was washed with brine, dried over anhydrous Na2S04 and concentrated under vacuum. The crude residue was purified by flash column chromatography with 10-50% ethyl acetate in petroleum ether to afford (2S,4S)-tert-butyl 4-(((9H-fluoren-9-yl)methoxy)carbonylamino)-2-((R)-l,2,3,4- tetrahydronaphthalen-l-ylcarbamoyl)pyrrolidine-l-carboxylate (12.0 g, 93%) as a white solid. MS (ESI) calculated for (C35H39N3O5) [M+H]+, 582.3; found, 582.0.
 

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