Alternatived Products of [ 935693-62-2 ]
Product Details of [ 935693-62-2 ]
CAS No. : 935693-62-2
MDL No. :
Formula :
C28 H38 N6 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : OSXFATOLZGZLSK-UHFFFAOYSA-N
M.W :
490.64
Pubchem ID : 25150857
Synonyms :
Calculated chemistry of [ 935693-62-2 ]
Physicochemical Properties
Num. heavy atoms :
36
Num. arom. heavy atoms :
16
Fraction Csp3 :
0.5
Num. rotatable bonds :
7
Num. H-bond acceptors :
6.0
Num. H-bond donors :
1.0
Molar Refractivity :
156.11
TPSA :
65.99 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.09 cm/s
Lipophilicity
Log Po/w (iLOGP) :
4.67
Log Po/w (XLOGP3) :
4.51
Log Po/w (WLOGP) :
2.38
Log Po/w (MLOGP) :
2.41
Log Po/w (SILICOS-IT) :
2.96
Consensus Log Po/w :
3.39
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.59
Solubility :
0.00126 mg/ml ; 0.00000257 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.62
Solubility :
0.00119 mg/ml ; 0.00000242 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-7.33
Solubility :
0.0000229 mg/ml ; 0.0000000467 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.26
Safety of [ 935693-62-2 ]
Application In Synthesis of [ 935693-62-2 ]
* 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 [ 935693-62-2 ]
Downstream synthetic route of [ 935693-62-2 ]
1
[ 4318-37-0 ]
[ 935693-62-2 ]
Reference:
[1] Journal of Medicinal Chemistry, 2009, vol. 52, # 24, p. 7950 - 7953
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 15, p. 5844 - 5857
[3] MedChemComm, 2017, vol. 8, # 5, p. 1069 - 1092
1
[ 4318-37-0 ]
N-(1-benzylpiperidin-4-yl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
[ No CAS ]
[ 935693-62-2 ]
2
[ 50541-93-0 ]
[ 935693-62-2 ]
3
[ 27631-29-4 ]
[ 935693-62-2 ]
4
[ 935693-62-2 ]
[ 1197196-56-7 ]
Yield Reaction Conditions Operation in experiment
With palladium on activated charcoal; hydrogen; In ethanol;
Compound 18 was synthesized according to the previously reported procedure (Liu et al., I Med. Chem. 2009, 52, 7950-7953), which was treated with Pd/C under H2 gas to get the free amine; HRMS (ESI): m/z calcd for C2,H32N602 [M + Hj, 401.2264; found, 401.2642. This amine was directly used in procedure C while using monomethyl suberate ester to get 19 and monomethyl pimelate to obtain 20.
5
[ 29608-05-7 ]
[ 935693-62-2 ]
6
[ 4318-37-0 ]
C22 H25 ClN4 O2
[ No CAS ]
[ 935693-62-2 ]