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CAS No. : | 935278-73-2 | MDL No. : | MFCD11504966 |
Formula : | C15H24BNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | STSRFVDSYZQVNM-UHFFFAOYSA-N |
M.W : | 293.17 | Pubchem ID : | 42631569 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 83.11 |
TPSA : | 49.69 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.02 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.92 |
Log Po/w (WLOGP) : | 2.57 |
Log Po/w (MLOGP) : | 1.42 |
Log Po/w (SILICOS-IT) : | 1.07 |
Consensus Log Po/w : | 1.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.41 |
Solubility : | 0.114 mg/ml ; 0.00039 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.62 |
Solubility : | 0.0696 mg/ml ; 0.000237 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.27 |
Solubility : | 0.156 mg/ml ; 0.000533 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.33 |
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 |
---|---|---|
30% | With water; sodium hydrogencarbonate In N,N-dimethyl-formamide at 90℃; for 4h; Inert atmosphere; | 8- (6-(lH-pyrrol-3-yl)benzo [d] [1,3] dioxol-5-ylthio)-9-(3-(isopropylamino)propyl)-9H- purin-6-amine [DZ3-41].; l-Boc-pyrrole-3-boronic acid pinacol ester (30.9 mg, 0.1053 mmol) was added to PU-H71 (30 mg, 0.0585 mmol) and NaHC03 (14.7 mg, 0.1755 mmol). DMF (1.2 mL) was added and the reaction mixture was evacuated and back filled with nitrogen. This was repeated four times then nitrogen was bubbled through the reaction mixture for 10 minutes. Then H20 (0.1 mL) and Pd(PPh3)2Cl2 (8 mg, 0.0117 mmol) were added and the reaction mixture was heated under nitrogen at 90°C for 4 h. Solvent was removed under reduced pressure and the resulting residue was purified by preparatory TLC (hexane:CH2Cl2:EtOAc:MeOH-NH3 (7N), 2:2:1 :0.5) to give 7.9 mg (30%) of DZ3-41. 1H NMR (500 MHz, CDCl3/MeOH-^) δ 8.16 (s, 1H), 7.02 (s, 1H), 6.99 (s, 1H), 6.86 (m, 1H), 6.76 (m, 1H), 6.21 (m, 1H), 6.02 (s, 2H), 4.07 (t, J= 6.9 Hz, 2H), 2.95 (septet, J= 6.4 Hz, lH), 2.59 (t, J= 7.1 Hz, 2H), 1.96 (m, 2H), 1.19 (d, J= 6.4 Hz, 6H); 13C NMR (125 MHz, CDCl3/MeOH-^) δ 154.4, 152.1, 152.0, 151.0, 149.4, 146.7, 135.9, 131.6, 122.1, 119.1, 117.8, 117.5, 114.6, 111.0, 109.2, 101.9, 53.6, 42.6, 40.6, 27.8, 20.6; HRMS (ESI) m/z[M+H]+ calcd. for C22H26N702S, 452.1869; found 452.1862; HPLC: method A Rt = 6.02, method B Rt = 6.27. |
30% | Stage #1: 8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)adenine; tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate With sodium hydrogencarbonate In N,N-dimethyl-formamide for 0.166667h; Inert atmosphere; Stage #2: With bis-triphenylphosphine-palladium(II) chloride In water; N,N-dimethyl-formamide at 90℃; for 4h; Inert atmosphere; |
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