Alternatived Products of [ 1668553-26-1 ]
Product Details of [ 1668553-26-1 ]
CAS No. : 1668553-26-1
MDL No. : MFCD28399118
Formula :
C46 H55 N7 O7 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : XMVAWGSQPHFXKU-UHFFFAOYSA-N
M.W :
850.04
Pubchem ID : 66575373
Synonyms :
Chemical Name : 7-(5-((4-(4-(N,N-Dimethylsulfamoyl)piperazin-1-yl)phenoxy)methyl)-1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
Calculated chemistry of [ 1668553-26-1 ]
Physicochemical Properties
Num. heavy atoms :
61
Num. arom. heavy atoms :
30
Fraction Csp3 :
0.39
Num. rotatable bonds :
16
Num. H-bond acceptors :
11.0
Num. H-bond donors :
1.0
Molar Refractivity :
249.43
TPSA :
143.22 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-8.9 cm/s
Lipophilicity
Log Po/w (iLOGP) :
5.52
Log Po/w (XLOGP3) :
3.64
Log Po/w (WLOGP) :
5.84
Log Po/w (MLOGP) :
2.89
Log Po/w (SILICOS-IT) :
4.47
Consensus Log Po/w :
4.47
Druglikeness
Lipinski :
2.0
Ghose :
None
Veber :
2.0
Egan :
1.0
Muegge :
4.0
Bioavailability Score :
0.17
Water Solubility
Log S (ESOL) :
-6.71
Solubility :
0.000165 mg/ml ; 0.000000194 mol/l
Class :
Poorly soluble
Log S (Ali) :
-6.34
Solubility :
0.000392 mg/ml ; 0.000000461 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-11.08
Solubility :
0.0000000071 mg/ml ; 0.0 mol/l
Class :
Insoluble
Medicinal Chemistry
PAINS :
1.0 alert
Brenk :
0.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
6.11
Safety of [ 1668553-26-1 ]
Application In Synthesis of [ 1668553-26-1 ]
* 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 [ 1668553-26-1 ]
1
[ 1668553-26-1 ]
[ 2351218-89-6 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1.1: dicyclohexyl-carbodiimide / N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere
1.2: Inert atmosphere
2.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C / Inert atmosphere
Reference:
[1]Papatzimas, James W.; Gorobets, Evgueni; Maity, Ranjan; Muniyat, Mir Ishruna; Maccallum, Justin L.; Neri, Paola; Bahlis, Nizar J.; Derksen, Darren J.
[Journal of Medicinal Chemistry, 2019, vol. 62, # 11, p. 5522 - 5540]
2
[ 771-61-9 ]
[ 1668553-26-1 ]
[ 2364356-80-7 ]
Yield Reaction Conditions Operation in experiment
Stage #1: A-1210477 With dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 20℃; for 0.5h; Inert atmosphere;
Stage #2: 2,3,4,5,6-pentafluorophenol In N,N-dimethyl-formamide Inert atmosphere;
Reference:
[1]Papatzimas, James W.; Gorobets, Evgueni; Maity, Ranjan; Muniyat, Mir Ishruna; Maccallum, Justin L.; Neri, Paola; Bahlis, Nizar J.; Derksen, Darren J.
[Journal of Medicinal Chemistry, 2019, vol. 62, # 11, p. 5522 - 5540]