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CAS No. : | 1110766-97-6 | MDL No. : | MFCD28502075 |
Formula : | C29H32Cl2N2O5S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NOZIJMHMKORZBA-KJCUYJGMSA-N |
M.W : | 591.55 | Pubchem ID : | 49843517 |
Synonyms : |
S-888711;Mulpleta;Lusutrombopag, brand name: Mulpleta.
|
Num. heavy atoms : | 39 |
Num. arom. heavy atoms : | 17 |
Fraction Csp3 : | 0.34 |
Num. rotatable bonds : | 14 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 159.45 |
TPSA : | 125.99 Ų |
GI absorption : | Low |
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) : | -4.43 cm/s |
Log Po/w (iLOGP) : | 4.59 |
Log Po/w (XLOGP3) : | 7.72 |
Log Po/w (WLOGP) : | 7.9 |
Log Po/w (MLOGP) : | 3.69 |
Log Po/w (SILICOS-IT) : | 8.67 |
Consensus Log Po/w : | 6.51 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -7.77 |
Solubility : | 0.0000101 mg/ml ; 0.000000017 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -10.21 |
Solubility : | 0.0000000366 mg/ml ; 0.0000000001 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -9.84 |
Solubility : | 0.0000000863 mg/ml ; 0.0000000001 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.78 |
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 |
---|---|---|
99% | With water; sodium hydroxide In tetrahydrofuran at 60℃; for 5 h; | In a mechanically stirred three-necked flask,Add 100ml THF and the product of the reaction in the previous step(S, E) -ethyl 3- (2,6-dichloro-4-((4- (3- (1- (hexyloxy) ethyl) -2-methoxyphenyl) thiazol-2-yl)Carbamoyl) phenyl) -2-methylacrylateAfter 25.2 g (40.7 mmol) of solvent, 1.64 g of sodium hydroxide and further added100ml of water, heated to 60 reaction 5h, TLC trace raw material reaction is complete,Cool to room temperature and evaporate most of the organic solvent,A 2N dilute hydrochloric acid was added dropwise to adjust the pH to 2-3 to precipitate a yellow solid, Filtered, beaten 2-3 times with methyl tert-butyl ether to give a white solid powder(E) -3- [2,6-Dichloro-4 - [[4- [3 - [(1S) -1-hexyloxyethyl]Oxyphenyl] -1,3-thiazolyl-2-yl] carbamoyl) phenyl]-2-methylacrylic acid (23.8 g, yield 99percent). |
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