Alternatived Products of [ 1417700-13-0 ]
Product Details of [ 1417700-13-0 ]
CAS No. : 1417700-13-0
MDL No. : MFCD32693920
Formula :
C26 H31 N3 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : JXGIYKRRPGCLFV-JOCHJYFZSA-N
M.W :
433.54
Pubchem ID : 46897844
Synonyms :
Chemical Name : (R)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide
Calculated chemistry of [ 1417700-13-0 ]
Physicochemical Properties
Num. heavy atoms :
32
Num. arom. heavy atoms :
17
Fraction Csp3 :
0.35
Num. rotatable bonds :
9
Num. H-bond acceptors :
4.0
Num. H-bond donors :
1.0
Molar Refractivity :
126.45
TPSA :
75.44 Ų
Pharmacokinetics
GI absorption :
High
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) :
-5.42 cm/s
Lipophilicity
Log Po/w (iLOGP) :
4.21
Log Po/w (XLOGP3) :
4.97
Log Po/w (WLOGP) :
4.95
Log Po/w (MLOGP) :
2.38
Log Po/w (SILICOS-IT) :
4.44
Consensus Log Po/w :
4.19
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.46
Solubility :
0.00151 mg/ml ; 0.00000348 mol/l
Class :
Moderately soluble
Log S (Ali) :
-6.29
Solubility :
0.000221 mg/ml ; 0.00000051 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-7.92
Solubility :
0.00000524 mg/ml ; 0.0000000121 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
3.92
Safety of [ 1417700-13-0 ]
Application In Synthesis of [ 1417700-13-0 ]
* 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 [ 1417700-13-0 ]
1
[ 1417699-67-2 ]
[ 1417700-13-0 ]
Yield Reaction Conditions Operation in experiment
With IA column In methanol Resolution of racemate;
Reference:
[1]Jacobs, Jon; Grum-Tokars, Valerie; Zhou, Ya; Turlington, Mark; Saldanha, S. Adrian; Chase, Peter; Eggler, Aimee; Dawson, Eric S.; Baez-Santos, Yahira M.; Tomar, Sakshi; Mielech, Anna M.; Baker, Susan C.; Lindsley, Craig W.; Hodder, Peter; Mesecar, Andrew; Stauffer, Shaun R.
[Journal of Medicinal Chemistry, 2013, vol. 56, # 2, p. 534 - 546]