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[ CAS No. 778596-26-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 778596-26-2
Chemical Structure| 778596-26-2
Structure of 778596-26-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 778596-26-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 778596-26-2 ]

SDS Specification
Alternatived Products of [ 778596-26-2 ]

Product Details of [ 778596-26-2 ]

CAS No. :778596-26-2 MDL No. :MFCD28385467
Formula : C27H54O13 Boiling Point : -
Linear Structure Formula :- InChI Key :AEEGJXDZOJNBIY-UHFFFAOYSA-N
M.W : 586.71 Pubchem ID :11410687
Synonyms :

Calculated chemistry of [ 778596-26-2 ]

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.96
Num. rotatable bonds : 34
Num. H-bond acceptors : 13.0
Num. H-bond donors : 1.0
Molar Refractivity : 145.24
TPSA : 138.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 7.03
Log Po/w (XLOGP3) : -1.13
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : -2.16
Log Po/w (SILICOS-IT) : 5.12
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.52
Solubility : 176.0 mg/ml ; 0.301 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 29.8 mg/ml ; 0.0508 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -6.23
Solubility : 0.000345 mg/ml ; 0.000000587 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.82

Safety of [ 778596-26-2 ]

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 [ 778596-26-2 ]

* 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 [ 778596-26-2 ]

[ 778596-26-2 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 98-59-9 ]
  • [ 778596-26-2 ]
  • [ 778596-20-6 ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 2
  • [ 778596-25-1 ]
  • [ 778596-26-2 ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 3
  • [ 112-60-7 ]
  • [ 778596-26-2 ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 4
  • [ 2615-15-8 ]
  • [ 778596-26-2 ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 5
  • [ 1663-39-4 ]
  • Fmoc-ornithine on Wang resin [ No CAS ]
  • [ 778596-26-2 ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 6
  • [ 127999-16-0 ]
  • [ 778596-26-2 ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 7
  • [ 518044-32-1 ]
  • [ 778596-26-2 ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 8
  • [ 581065-94-3 ]
  • [ 778596-26-2 ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 9
  • [ 778596-26-2 ]
  • 33-(methyldithio)-4,7,10,13,16,19,22,25,28,31-decaoxatricontanoic acid [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 10
  • [ 778596-26-2 ]
  • [ 778596-28-4 ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 11
  • [ 778596-26-2 ]
  • [ 778596-29-5 ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 12
  • [ 778596-26-2 ]
  • [ 778596-27-3 ]
Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4802 - 4805
  • 13
  • (x)C2HF3O2*C18H24N6 [ No CAS ]
  • [ 778596-26-2 ]
  • tert-butyl 1-(4-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl)-3,6,9,12,15,18,21,24,27,30-decaoxatritriacontan-33-oate [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% To a solution of oxalyl chloride (127 mg, 86 pL, 1 mmol, 2 eq) in DCM (1 mL) at 80 C was added dropwise a solution of DMSO (156 mg, 142 pL, 2 mmol, 4 eq) in DCM (1 mL). The mixture was stirred for 15 min at 80 C. To this mixture was added a solution of hydroxyl-PEGio-t-butyl ester (602 mg, 0.5 mmol, 1 eq) in DCM (1 mL). After stirring for 15 min, Et3N (303 mg, 418 pL) was added and the mixture was stirred at 80 C for 15 min then removed from the cold bath and allowed to warm to 20 C over 30 min. To a suspension of the TFA salt of 2-butyl-8-(piperazin-l-yl)-lH-imidazo[4,5-c]quinolin-4-amine and sodium triacetoxyborohydride (212 mg, 1 mmol, 2 eq) in DMF (3 mL) was added the previous mixture slowly at 20 C. The combined mixture was stirred at 20 C for 45 min. Solvent was removed under reduced pressure and to the remaining was added 3 mL of 10% NaiCO- and stirred vigorously for 15 min. Water (20 mL) was added and the crude product was extracted into DCM (25 mL). The organic layer was washed with brine, dried (Na2S04), filtered and concentrated. The crude material was purified by flash chromatography using a gradient elution of 2-15% MeOH/DCM + 1% EtiN to yield /er/-butyl l-(4-(4-amino-2-butyl-liT- imidazo[4,5-c]quinolin-8-yl)piperazin-l-yl)-3,6,9,l2,l5,l8,2l,24,27,30-decaoxatritriacontan- 33-oate in a 56% yield. LC/MS [M+H] 893.55 (calculated); LC/MS [M+H] 893.79 (observed). [0371]
Reference： [1]Patent: WO2019/222676,2019,A1 .Location in patent: Paragraph 0369; 0370
  • 14
  • 2-butyl-7-(5-(methylamino)pentyl)-1H-imidazo[4,5-c]quinolin-4-amine [ No CAS ]
  • [ 778596-26-2 ]
  • tert-butyl 39-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-7-yl)-34-methyl-4,7,10,13,16,19,22,25,28,31-decaoxa-34-azanonatriacontanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: To a solution of oxalyl chloride (127 mg, 86 pL, 1 mmol, 2 eq) in DCM (1 mL) at 80 C was added dropwise a solution of DMSO (156 mg, 142 pL, 2 mmol, 4 eq) in DCM (1 mL). The mixture was stirred for 15 min at 80 C. To this mixture was added a solution of hydroxyl-PEGio-t-butyl ester (602 mg, 0.5 mmol, 1 eq) in DCM (1 mL). After stirring for 15 min, Et3N (303 mg, 418 pL) was added and the mixture was stirred at 80 C for 15 min then removed from the cold bath and allowed to warm to 20 C over 30 min. To a suspension of the TFA salt of 2-butyl-8-(piperazin-l-yl)-lH-imidazo[4,5-c]quinolin-4-amine and sodium triacetoxyborohydride (212 mg, 1 mmol, 2 eq) in DMF (3 mL) was added the previous mixture slowly at 20 C. The combined mixture was stirred at 20 C for 45 min. Solvent was removed under reduced pressure and to the remaining was added 3 mL of 10% NaiCO- and stirred vigorously for 15 min. Water (20 mL) was added and the crude product was extracted into DCM (25 mL). The organic layer was washed with brine, dried (Na2S04), filtered and concentrated. The crude material was purified by flash chromatography using a gradient elution of 2-15% MeOH/DCM + 1% EtiN to yield /er/-butyl l-(4-(4-amino-2-butyl-liT- imidazo[4,5-c]quinolin-8-yl)piperazin-l-yl)-3,6,9,l2,l5,l8,2l,24,27,30-decaoxatritriacontan- 33-oate in a 56% yield.
Reference： [1]Patent: WO2019/222676,2019,A1 .Location in patent: Paragraph 0369; 0370; 0419; 0420
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