Alternatived Products of [ 1351761-44-8 ]
Product Details of [ 1351761-44-8 ]
CAS No. : 1351761-44-8
MDL No. : MFCD25977005
Formula :
C19 H21 F4 N5 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : XCFLWTZSJYBCPF-UHFFFAOYSA-N
M.W :
443.40
Pubchem ID : 58539171
Synonyms :
Calculated chemistry of [ 1351761-44-8 ]
Physicochemical Properties
Num. heavy atoms :
31
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.42
Num. rotatable bonds :
8
Num. H-bond acceptors :
9.0
Num. H-bond donors :
2.0
Molar Refractivity :
107.54
TPSA :
88.61 Ų
Pharmacokinetics
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) :
-7.02 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.72
Log Po/w (XLOGP3) :
2.8
Log Po/w (WLOGP) :
4.29
Log Po/w (MLOGP) :
1.88
Log Po/w (SILICOS-IT) :
3.1
Consensus Log Po/w :
3.16
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.11
Solubility :
0.0343 mg/ml ; 0.0000774 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.32
Solubility :
0.0213 mg/ml ; 0.0000481 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.38
Solubility :
0.000187 mg/ml ; 0.000000422 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.25
Safety of [ 1351761-44-8 ]
Application In Synthesis of [ 1351761-44-8 ]
* 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.
Upstream synthesis route of [ 1351761-44-8 ]
Downstream synthetic route of [ 1351761-44-8 ]
2
[ 1093847-73-4 ]
[ 1351761-44-8 ]
3
[ 1374829-47-6 ]
[ 1351761-44-8 ]
4
[ 1001346-91-3 ]
[ 1351761-44-8 ]
5
[ 110-91-8 ]
[ 1401423-43-5 ]
[ 1351761-44-8 ]
6
[ 116465-48-6 ]
[ 1351761-44-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 7 steps
1.1: potassium hydroxide / 2 h / 20 °C
2.1: N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline / 5 h / Reflux
3.1: tin(ll) chloride / water; ethanol / 4 h / Reflux
4.1: triethylamine; zinc(II) chloride / <i>tert</i>-butyl alcohol; dichloromethane; diethyl ether / 49 h / 0 - 20 °C
5.1: triethylamine / tetrahydrofuran / 2.5 h / 0 - 20 °C
6.1: lithium hydroxide; water / ethanol / 20 °C
7.1: N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline / chloroform / 20 °C
7.2: 2 h / Reflux
Reference:
[1]Konstantinidou, Markella; Oun, Asmaa; Pathak, Pragya; Zhang, Bidong; Wang, Zefeng; ter Brake, Frans; Dolga, Amalia M.; Kortholt, Arjan; Dömling, Alexander
[ChemMedChem, 2021, vol. 16, # 6, p. 959 - 965]