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[ CAS No. 635287-26-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 635287-26-2
Chemical Structure| 635287-26-2
Structure of 635287-26-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 635287-26-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 635287-26-2 ]

Product Details of [ 635287-26-2 ]

CAS No. :635287-26-2 MDL No. :MFCD26142982
Formula : C27H35NO9 Boiling Point : -
Linear Structure Formula :- InChI Key :LNIFRTLAPAPKAG-UHFFFAOYSA-N
M.W : 517.57 Pubchem ID :58687705
Synonyms :

Calculated chemistry of [ 635287-26-2 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.48
Num. rotatable bonds : 21
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 133.86
TPSA : 121.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.47
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 0.31
Log Po/w (SILICOS-IT) : 4.15
Consensus Log Po/w : 2.71

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.399 mg/ml ; 0.000772 mol/l
Class : Soluble
Log S (Ali) : -4.1
Solubility : 0.041 mg/ml ; 0.0000793 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.43
Solubility : 0.0000191 mg/ml ; 0.000000037 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.75

Safety of [ 635287-26-2 ]

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 [ 635287-26-2 ]

* 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 [ 635287-26-2 ]

[ 635287-26-2 ] Synthesis Path-Downstream   1~11

YieldReaction ConditionsOperation in experiment
Synthesis of {2-[2-(2-{2-[2-(9H-fluoren-9-yl-methoxycarbonylamino)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}acetic acid The Compound 7 obtained in Production Example 10 (1.25 g, 4.23 mmol) was dissolved in 10% aqueous sodium carbonate (14 ml), 9-fluorenylmethylsuccinimidyl carbonate (2.15 g, 6.37 mmol) in suspension in dimethoxyethane (14 ml) was added drop by drop at room temperature, and this was followed by overnight stirring at room temperature. The solid was separated by filtration with Celite, after which it was washed with chloroform. The filtrate and the washings were combined and extracted with chloroform, and the organic phase was washed with 2M aqueous sodium hydrogen sulfate and saturated brine and dried with sodium sulfate. The solid was removed by cotton filtration and washed with chloroform, and the filtrate and the washings were combined and concentrated under reduced pressure. The residue obtained was subjected to silica gel column chromatography (Kanto Chemical 60N; 150 ml) with an eluent (1000:7 CHCl3-MeOH) to yield the desired {2-[2-(2-{2-[2-(9H-fluoren-9-yl-methoxycarbonylamino)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}acetic acid (Compound 8; 1.38 g, 63.0%). 1H-NMR(CDCl3) delta: 3.34 (2H, t), 3.50-3.71 (18H, m), 4.05 (2H, s), 4.12 (1H, t), 4.33 (2H, d), 5.57 (1H, s), 7.22-7.95 (8H, m).
  • 2
  • TOYOPEARLTM, with terminal -[NHCOCH2(OCH2CH2)5]2NH2 groups [ No CAS ]
  • [ 635287-26-2 ]
  • TOYOPEARLTM, with terminal -[NHCOCH2(OCH2CH2)5]3NHFmoc groups [ No CAS ]
Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 5093 - 5098
  • 3
  • TOYOPEARLTM, with terminal -[NHCOCH2(OCH2CH2)5]3NH2 groups [ No CAS ]
  • [ 635287-26-2 ]
  • TOYOPEARLTM, with terminal -[NHCOCH2(OCH2CH2)5]4NH2 groups [ No CAS ]
Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 5093 - 5098
  • 4
  • TOYOPEARLTM [ No CAS ]
  • [ 635287-26-2 ]
  • TOYOPEARLTM, with terminal -NHCOCH2OCH2NHFmoc groups [ No CAS ]
Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 5093 - 5098
  • 5
  • TOYOPEARLTM, with terminal -NHCOCH2OCH2NH2 groups [ No CAS ]
  • [ 635287-26-2 ]
  • TOYOPEARLTM, with terminal -NHCOCH2(OCH2CH2)5NH2 groups [ No CAS ]
Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 5093 - 5098
  • 6
  • TOYOPEARLTM, with terminal -NHCOCH2(OCH2CH2)5NH2 groups [ No CAS ]
  • [ 635287-26-2 ]
  • TOYOPEARLTM, with terminal -[NHCOCH2(OCH2CH2)5]2NHFmoc groups [ No CAS ]
Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 5093 - 5098
  • 7
  • [ 635287-26-2 ]
  • 4-{4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-ethyl]-2-methoxy-5-nitrophenoxy}butyric acid [ No CAS ]
  • 4-{4-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-ethyl]-2-methoxy-5-nitrophenoxy}butyric acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
186 mg With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 20℃; for 4.0h; General procedure: A mixture of m (135 mg, 0.289 mmol), <strong>[635287-26-2]{2-[2-(2-{2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}acetic acid</strong> (165 mg, 0.318 mmol), EDC hydrochloride (53.2 mg,0.347 mmol), HOBt hydrate (53.2mg, 0.347 mmol), triethylamine (36.2 mL, 0.260 mmol), and DMF (20 mL) was stirred atroom temperature for 4 h. After removal of solvents by evaporation in vacuo, the resulting residue was dissolved with a mixture of CHCl3 and water. The separated organic layer was washed with sat. NaHCO3 aq., diluted HCl, water, brine, and dried over MgSO4. The filtrate was evaporated in vacuo, and the resulting residue was purified by column chromatography (silicagel 10 g, eluted with 10% MeOH / CHCl3)to give compound k(186 mg, 66.7% for 3 steps).
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 3373 - 3377
  • 8
  • [ 635287-26-2 ]
  • C18H33N9O5 [ No CAS ]
  • C45H66N10O13 [ No CAS ]
YieldReaction ConditionsOperation in experiment
400 mg With N-ethyl-N,N-diisopropylamine; HATU; In dichloromethane; at 25 - 30℃; for 2.0h;Inert atmosphere; A mixture of compound 3 (250.0 mg, 548.83 mumol, 1.0 eq), compound 4 (284.1 mg, 548.83 mumol, 1 eq), HATU (229.6 mg, 603.72 mumol, 1.1 eq), DIEA (141.9 mg, 1.10 mmol, 191.19 muL, 2.0 eq) in DCM (20 mL, pre-degassed and purged with N2 for 3 times), and then the mixture was stirred at 25-30 C. for 2 hr under N2 atmosphere. LC-MS showed compound 3 was consumed completely and one main peak with desired m/z (calculated MW: 955.06, observed m/z: 955.6 ([M+H]+)) was detected. The residue was purified by prep-HPLC (TFA condition). Compound 5 (400.0 mg, 419.1 mumol) was obtained as a white solid A mixture of Compound 5 (400.0 mg, 418.82 mumol, 1.0 eq) was dissolved in DMF (4 mL, pre-degassed and purged with N2 for 3 times), and then piperidine (862.2 mg, 10.13 mmol, 1 mL, 24.2 eq) was added and the mixture was stirred at 25-30 C. for 2 hr under N2 atmosphere. LC-MS showed Compound 5 was consumed completely and one main peak with desired m/z (MW: 732.83 observed m/z: 733.3 ([M+H]+)) was detected. The residue was purified by prep-HPLC (TFA condition). COM131 (200 mg, 272.9 mumol) was obtained as colorless oil.
400 mg With N-ethyl-N,N-diisopropylamine; HATU; In dichloromethane; at 25 - 30℃; for 2.0h;Inert atmosphere; A mixture of compound 3 (250.0 mg, 548.83 mumol, 1.0 eq), compound 4 (284.1 mg, 548.83 mumol, 1 eq), HATU (229.6 mg, 603.72 mumol, 1.1 eq), DIEA (141.9 mg, 1.10 mmol, 191.19 muL, 2.0 eq) in DCM (20 mL, pre-degassed and purged with N2 for 3 times), and then the mixture was stirred at 25-30 C. for 2 hr under N2 atmosphere. LC-MS showed compound 3 was consumed completely and one main peak with desired m/z (calculated MW: 955.06, observed m/z: 955.6 ([M+H]+)) was detected. The residue was purified by prep-HPLC (TFA condition). Compound 5 (400.0 mg, 419.1 mumol) was obtained as a white solid.
Reference： [1]Patent: US2019/307836,2019,A1 .Location in patent: Paragraph 0169; 0182; 0184
[2]Patent: US2019/263866,2019,A1 .Location in patent: Paragraph 0299; 0302
  • 9
  • [ 635287-26-2 ]
  • C48H83N19O15 [ No CAS ]
  • C75H116N20O23 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20 - 25℃; for 2.0h;Inert atmosphere; A mixture of compound 3 (150 mg, 128.61 mumol, 1.0 eq), compound 4 (75 mg, 144.91 mumol, 1.13 eq), HATU (58.7 mg, 154.34 mumol, 1.2 eq) and DIEA (33.24 mg, 257.23 mumol, 44.80 muL, 2.0 eq) was dissolved in DMF (5 mL, pre-degassed and purged with N2 for 3 times), and then the mixture was stirred at 20-25 C. for 2 hr under N2 atmosphere. LC-MS showed compound 3 was consumed completely and one main peak with desired m/z (MW: 1665.84, observed m/z: 833.2 ([M/2+H]+)) was detected. The solvent was removed under reduced pressure and compound 5 (300 mg, crude) was obtained as yellow oil.
Reference： [1]Patent: US2019/307836,2019,A1 .Location in patent: Paragraph 0169; 0178; 0180
  • 10
  • [ 635287-26-2 ]
  • [ 1448297-52-6 ]
  • tert butyl ((S)-19-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidine-1 -carbonyl)-20,20-dimethyl-17-oxo-3,6,9,12,15-pentaoxa-18-azahenicosyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
63.59% With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 25℃; for 1h;
Reference： [1]Current Patent Assignee: UPPTHERA - WO2021/201577, 2021, A1 Location in patent: Paragraph 448-452
  • 11
  • [ 635287-26-2 ]
  • [ 1448297-52-6 ]
  • (2S,4R)-1-((S)-20-amino-2-(tert-butyl)-4-oxo-6,9,12,15,18-pentaoxa-3-azaicosan-1-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 25 °C 2: piperidine / N,N-dimethyl-formamide / 1 h / 25 °C
Reference： [1]Current Patent Assignee: UPPTHERA - WO2021/201577, 2021, A1
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