Alternatived Products of [ 1116571-01-7 ]
Product Details of [ 1116571-01-7 ]
CAS No. : 1116571-01-7
MDL No. : MFCD18642632
Formula :
C20 H21 BrN8
Boiling Point :
-
Linear Structure Formula : -
InChI Key : KSECQYDNQYAZMQ-AWEZNQCLSA-N
M.W :
453.34
Pubchem ID : 44477445
Synonyms :
Calculated chemistry of [ 1116571-01-7 ]
Physicochemical Properties
Num. heavy atoms :
29
Num. arom. heavy atoms :
15
Fraction Csp3 :
0.3
Num. rotatable bonds :
4
Num. H-bond acceptors :
4.0
Num. H-bond donors :
2.0
Molar Refractivity :
124.69
TPSA :
96.23 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.12 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.23
Log Po/w (XLOGP3) :
4.15
Log Po/w (WLOGP) :
2.54
Log Po/w (MLOGP) :
2.71
Log Po/w (SILICOS-IT) :
2.55
Consensus Log Po/w :
3.04
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.38
Solubility :
0.00187 mg/ml ; 0.00000413 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.88
Solubility :
0.0006 mg/ml ; 0.00000132 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.34
Solubility :
0.000209 mg/ml ; 0.00000046 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
3.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.82
Safety of [ 1116571-01-7 ]
Application In Synthesis of [ 1116571-01-7 ]
* 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 [ 1116571-01-7 ]
1
[ 853763-68-5 ]
[ 1116570-96-7 ]
[ 1116571-01-7 ]
Yield Reaction Conditions Operation in experiment
80%
With triethylamine In acetonitrile for 2h; Inert atmosphere; Reflux;
Reference:
[1]Harrison, Bryce A.; Whitlock, N. Andrew; Voronkov, Michael V.; Almstead, Zheng Y.; Gu, Kun-Jian; Mabon, Ross; Gardyan, Michael; Hamman, Brian D.; Allen, Jason; Gopinathan, Suma; McKnight, Beth; Crist, Mike; Zhang, Yulian; Liu, Ying; Courtney, Lawrence F.; Key, Billie; Zhou, Julia; Patel, Nita; Yates, Phil W.; Liu, Qingyun; Wilson, Alan G. E.; Kimball, S. David; Crosson, Craig E.; Rice, Dennis S.; Rawlins, David B.
[Journal of Medicinal Chemistry, 2009, vol. 52, # 21, p. 6515 - 6518]