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CAS No. : | 133053-19-7 | MDL No. : | MFCD04040031 |
Formula : | C26H26N4O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LLJJDLHGZUOMQP-UHFFFAOYSA-N |
M.W : | 442.51 g/mol | Pubchem ID : | 3499 |
Synonyms : |
1. Go6983 |
Num. heavy atoms : | 33 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.23 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 133.66 |
TPSA : | 79.36 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.81 cm/s |
Log Po/w (iLOGP) : | 2.92 |
Log Po/w (XLOGP3) : | 3.08 |
Log Po/w (WLOGP) : | 3.27 |
Log Po/w (MLOGP) : | 2.08 |
Log Po/w (SILICOS-IT) : | 4.24 |
Consensus Log Po/w : | 3.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.47 |
Solubility : | 0.0151 mg/ml ; 0.0000342 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.41 |
Solubility : | 0.0171 mg/ml ; 0.0000386 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -8.11 |
Solubility : | 0.00000347 mg/ml ; 0.0000000079 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.57 |
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: |
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* 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 |
---|---|---|
Other more preferred compounds are those selected from the list consisting of: ... 2-(1H-indol-3-yl)-3-[1-(3-(1-piperidino)propyl)-1H-indol-3-yl]maleinimide, 2-(1H-indol-3-yl)-3-[1-(3-(4-morpholino)propyl)-1H-indol-3-yl]maleinimide, 2-[1-(3-diethylaminopropyl)-1H-indol-3-yl]-3-(1H-indol-3-yl)maleinimide, 2-(5-methoxy-1H-indol-3-yl)-3-[1-(3-dimethylaminopropyl)-1H-indol-3-yl]maleinimide, 2-(1H-indol-3-yl)-3-[5-methoxy-1-(3-dimethylaminopropyl)-1H-indol-3-yl]maleinimide, 2-(5-methoxy-1H-indol-3-yl)-3-[1-(3-(4-morpholino)propyl)-1H-indol-3-yl]maleinimide, 2-(1H-indol-3-yl)-3-[5-methoxy-1-(3-(4-morpholino)propyl)-1H-indol-3-yl]maleinimide, 2-(5-fluoro-1H-indol-3-yl)-3-[1-(3-dimethylaminopropyl)-1H-indol-3-yl]maleinimide, ... |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | In N,N-dimethyl-formamide at 80℃; for 13h; Heating / reflux; | 2 Said compound (6) (80 mg, 0.168 mmol) and 2M dimethylamine (2.0 ml) were dissolved in DMF (4 ml), and warmed to reflux at 80 °C for 13 hours. The reacting mixture was diluted with water (10 ml), and extracted three times with ethyl acetate (30 ml), followed by removing ethyl acetate, and washed three times with hexane. Then, the desired compound (7) as red solid was obtained by recrystallization using ethyl acetate (3 ml), hexane (5 ml) and methanol (1 ml), in ayield of 88% (65 mg, 0.147 mmol).MS (ESI+); 433 [M+H]+MP; 208°C ~210°C1H NMR(400 MHz); DMSO-J6: δ = 11.61(1H, s), 1O.84(1H, s), 7.8O(1H, s), 7.67(1H, s), 7.35(1H, d, J=8.0 Hz), 7.3O(1H, d, J=8.8 Hz), 6.97(1H, t, J=7.2 Hz), 6.84(1H, d, J=4.0 Hz), 6.61(1H, t, J=7.6 Hz), 6.57-6.54(1H, m), 6.11(1H, s), 4.21(2H, t, J=6.4 Hz), 2.30(3H, s), 2.09(6H, s), 1.86-1.81(2H, m)IR: 3301, 1753, 1708, 1663, 1622, 1532, 1487, 1454, 1434, 1393, 1336, 1091 cm"1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / N,N-dimethyl-formamide / 6.22 h / 0 - 20 °C 2: N,N-dimethyl-formamide / 13 h / 80 °C / Heating / reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 12.17 h / 0 - 20 °C 1.2: 1 h 2.1: triethylamine / N,N-dimethyl-formamide / 6.22 h / 0 - 20 °C 3.1: N,N-dimethyl-formamide / 13 h / 80 °C / Heating / reflux |