Alternatived Products of [ 209410-46-8 ]
Product Details of [ 209410-46-8 ]
CAS No. : 209410-46-8
MDL No. : MFCD09834070
Formula :
C19 H9 Cl2 F2 N3 OS
Boiling Point :
-
Linear Structure Formula : -
InChI Key : VEPKQEUBKLEPRA-UHFFFAOYSA-N
M.W :
436.26
Pubchem ID : 3038525
Synonyms :
VX-745
Chemical Name : 5-(2,6-Dichlorophenyl)-2-((2,4-difluorophenyl)thio)-6H-pyrimido[1,6-b]pyridazin-6-one
Calculated chemistry of [ 209410-46-8 ]
Physicochemical Properties
Num. heavy atoms :
28
Num. arom. heavy atoms :
22
Fraction Csp3 :
0.0
Num. rotatable bonds :
3
Num. H-bond acceptors :
5.0
Num. H-bond donors :
0.0
Molar Refractivity :
105.19
TPSA :
72.56 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.36 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.44
Log Po/w (XLOGP3) :
5.07
Log Po/w (WLOGP) :
6.33
Log Po/w (MLOGP) :
5.87
Log Po/w (SILICOS-IT) :
5.64
Consensus Log Po/w :
5.27
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-6.12
Solubility :
0.000329 mg/ml ; 0.000000754 mol/l
Class :
Poorly soluble
Log S (Ali) :
-6.34
Solubility :
0.000201 mg/ml ; 0.000000461 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-8.86
Solubility :
0.000000599 mg/ml ; 0.0000000014 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
2.95
Safety of [ 209410-46-8 ]
Application In Synthesis of [ 209410-46-8 ]
* 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.
Downstream synthetic route of [ 209410-46-8 ]
1
[ 209412-23-7 ]
[ 4637-24-5 ]
[ 209410-46-8 ]
Yield Reaction Conditions Operation in experiment
87%
In toluene at 20 - 100℃; for 20h;
90 mg
In toluene at 100℃; for 1h; Microwave irradiation;
In toluene at 100℃;
Reference:
[1]Bagley, Mark C.; Davis, Terence; Dix, Matthew C.; Rokicki, Michal J.; Kipling, David
[Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 18, p. 5107 - 5110]
[2]Location in patent: experimental part
Bagley, Mark C.; Davis, Terence; Dix, Matthew C.; Fusillo, Vincenzo; Pigeaux, Morgane; Rokicki, Michal J.; Kipling, David
[Journal of Organic Chemistry, 2009, vol. 74, # 21, p. 8336 - 8342]
[3]Duffy, John P.; Harrington, Edmund M.; Salituro, Francesco G.; Cochran, John E.; Green, Jeremy; Gao, Huai; Bemis, Guy W.; Evindar, Ghotas; Galullo, Vincent P.; Ford, Pamella J.; Germann, Ursula A.; Wilson, Keith P.; Bellon, Steven F.; Chen, Guanging; Taslimi, Paul; Jones, Peter; Huang, Cassey; Pazhanisamy; Wang, Yow-Ming; Murcko, Mark A.; Su, Michael S.S.
[ACS Medicinal Chemistry Letters, 2011, vol. 2, # 10, p. 758 - 763]
2
[ 3215-64-3 ]
VX-745
[ No CAS ]