Alternatived Products of [ 1349796-36-6 ]
Product Details of [ 1349796-36-6 ]
CAS No. : | 1349796-36-6 |
MDL No. : | MFCD18252649 |
Formula : |
C31H29N5O6S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HJSSPYJVWLTYHG-UHFFFAOYSA-N |
M.W : |
599.66
|
Pubchem ID : | 49867926 |
Synonyms : |
XL147 analog 2;SAR245409;SAR245409-Analog;XL765-Analog;Voxtalisib-Analog;Voxtalisib Analogue;XL-147 derivative 1
|
Chemical Name : | N-(4-(N-(3-((3,5-Dimethoxyphenyl)amino)quinoxalin-2-yl)sulfamoyl)phenyl)-3-methoxy-4-methylbenzamide |
Calculated chemistry of [ 1349796-36-6 ]
Physicochemical Properties
Num. heavy atoms : |
43 |
Num. arom. heavy atoms : |
28 |
Fraction Csp3 : |
0.13 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
164.85 |
TPSA : |
149.15 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.37 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.28 |
Log Po/w (XLOGP3) : |
5.05 |
Log Po/w (WLOGP) : |
6.46 |
Log Po/w (MLOGP) : |
1.93 |
Log Po/w (SILICOS-IT) : |
3.66 |
Consensus Log Po/w : |
4.08 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
2.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-6.5 |
Solubility : |
0.000192 mg/ml ; 0.00000032 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.92 |
Solubility : |
0.00000715 mg/ml ; 0.0000000119 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-11.38 |
Solubility : |
0.0000000025 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
4.25 |
Safety of [ 1349796-36-6 ]