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CAS No. : | 1206524-85-7 | MDL No. : | MFCD31561044 |
Formula : | C29H38N4O7 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IVROMYPOGKZNLP-FDOFPDFBSA-N |
M.W : | 554.63 | Pubchem ID : | 46930991 |
Synonyms : |
|
Num. heavy atoms : | 40 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 154.59 |
TPSA : | 140.18 Ų |
GI absorption : | Low |
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) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 3.97 |
Log Po/w (XLOGP3) : | 4.64 |
Log Po/w (WLOGP) : | 2.96 |
Log Po/w (MLOGP) : | 1.79 |
Log Po/w (SILICOS-IT) : | 1.95 |
Consensus Log Po/w : | 3.06 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -6.19 |
Solubility : | 0.000359 mg/ml ; 0.000000647 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -7.31 |
Solubility : | 0.0000272 mg/ml ; 0.000000049 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -5.46 |
Solubility : | 0.00195 mg/ml ; 0.00000351 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 6.9 |
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: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With dmap; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 18 h; | A solution (0.1 M) of (1aR,5S,8S,10R,22aR)-5-tert-butyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid in CH2Cl2 was treated with (1R,2S)-1-[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropanaminium chloride (1.3 eq), DIEA (3 eq), DMAP (1.5 eq) and TBTU (1.45 eq). The resulting mixture was stirred at 20° C. for 18 h and then diluted with EtOAc. The solution was washed with aqueous HCl (0.2 M), saturated aqueous NaHCO3 and brine. The organic phases were dried and concentrated to give a residue that was purified by flash-chromatography (eluent 2.5percent MeOH/CH2Cl2) to give the title compound (89percent) as a solid. 13C NMR (100 MHz, DMSO-d6) δ 172.32, 170.63, 169.04, 159.86, 156.95, 154.74, 148.10, 140.41, 133.55 (2 signals), 128.94, 118.21, 117.58, 105.89, 74.88, 59.75, 58.71, 55.68, 54.13, 54.01, 40.13, 34.49, 34.04, 33.76, 32.68, 30.71, 30.43, 28.55, 27.69, 27.28, 26.38, 21.98, 18.49, 10.67, 5.69, 5.46; MS (ES+) m/z 767 (M+H)+ |
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