Alternatived Products of [ 875337-44-3 ]
Product Details of [ 875337-44-3 ]
CAS No. : 875337-44-3
MDL No. : MFCD17779287
Formula :
C26 H20 FN5 O2 S2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : UFICVEHDQUKCEA-UHFFFAOYSA-N
M.W :
517.60
Pubchem ID : 24901704
Synonyms :
MGCD-265
Chemical Name : N-((3-Fluoro-4-((2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl)oxy)phenyl)carbamothioyl)-2-phenylacetamide
Calculated chemistry of [ 875337-44-3 ]
Physicochemical Properties
Num. heavy atoms :
36
Num. arom. heavy atoms :
26
Fraction Csp3 :
0.08
Num. rotatable bonds :
9
Num. H-bond acceptors :
5.0
Num. H-bond donors :
2.0
Molar Refractivity :
142.78
TPSA :
141.4 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.97 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.65
Log Po/w (XLOGP3) :
4.91
Log Po/w (WLOGP) :
5.91
Log Po/w (MLOGP) :
2.81
Log Po/w (SILICOS-IT) :
6.21
Consensus Log Po/w :
4.7
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
2.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-6.08
Solubility :
0.000428 mg/ml ; 0.000000826 mol/l
Class :
Poorly soluble
Log S (Ali) :
-7.62
Solubility :
0.0000125 mg/ml ; 0.0000000242 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-9.35
Solubility :
0.000000231 mg/ml ; 0.0000000004 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
3.85
Safety of [ 875337-44-3 ]
Application In Synthesis of [ 875337-44-3 ]
* 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 [ 875337-44-3 ]
2
[ 875340-09-3 ]
[ 29313-32-4 ]
[ 875337-44-3 ]
Yield Reaction Conditions Operation in experiment
In tetrahydrofuran at 20℃;
Reference:
[1]Claridge, Stephen; Raeppel, Franck; Granger, Marie-Claude; Bernstein, Naomy; Saavedra, Oscar; Zhan, Lijie; Llewellyn, David; Wahhab, Amal; Deziel, Robert; Rahil, Jubrail; Beaulieu, Normand; Nguyen, Hannah; Dupont, Isabelle; Barsalou, Annie; Beaulieu, Carole; Chute, Ian; Gravel, Serge; Robert, Marie-France; Lefebvre, Sylvain; Dubay, Marja; Pascal, Roussen; Gillespie, Jeff; Jin, Zhiyun; Wang, James; Besterman, Jeffrey M.; MacLeod, A. Robert; Vaisburg, Arkadii
[Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 9, p. 2793 - 2798]