Alternatived Products of [ 1320288-17-2 ]
Product Details of [ 1320288-17-2 ]
CAS No. : 1320288-17-2
MDL No. :
Formula :
-
Boiling Point :
-
Linear Structure Formula : -
InChI Key : OUKWLRHRXOPODD-UHFFFAOYSA-N
M.W : -
Pubchem ID : 53315882
Synonyms :
UNC0646
Calculated chemistry of [ 1320288-17-2 ]
Physicochemical Properties
Num. heavy atoms :
45
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.78
Num. rotatable bonds :
11
Num. H-bond acceptors :
7.0
Num. H-bond donors :
1.0
Molar Refractivity :
201.51
TPSA :
69.23 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.22 cm/s
Lipophilicity
Log Po/w (iLOGP) :
6.61
Log Po/w (XLOGP3) :
6.87
Log Po/w (WLOGP) :
4.31
Log Po/w (MLOGP) :
3.77
Log Po/w (SILICOS-IT) :
4.5
Consensus Log Po/w :
5.21
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
0.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-7.46
Solubility :
0.0000214 mg/ml ; 0.0000000345 mol/l
Class :
Poorly soluble
Log S (Ali) :
-8.13
Solubility :
0.00000457 mg/ml ; 0.0000000073 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-7.67
Solubility :
0.0000133 mg/ml ; 0.0000000214 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
5.94
Safety of [ 1320288-17-2 ]
Signal Word:
Class:
Precautionary Statements:
UN#:
Hazard Statements:
Packing Group:
Application In Synthesis of [ 1320288-17-2 ]
* 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.
Downstream synthetic route of [ 1320288-17-2 ]
1
[ 574738-68-4 ]
[ 1320288-17-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: acetic acid / water / 20 °C
2: water; sodium hydroxide / methanol / 3 h / Reflux
3: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux
4: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C
5: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
Reference:
[1]Liu, Feng; Barsyte-Lovejoy, Dalia; Allali-Hassani, Abdellah; He, Yunlong; Herold, J. Martin; Chen, Xin; Yates, Christopher M.; Frye, Stephen V.; Brown, Peter J.; Huang, Jing; Vedadi, Masoud; Arrowsmith, Cheryl H.; Jin, Jian
[Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6139 - 6150]
2
[ 927173-22-6 ]
[ 1320288-17-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 6 steps
1: ammonium acetate; water; iron / ethyl acetate / Reflux
2: acetic acid / water / 20 °C
3: water; sodium hydroxide / methanol / 3 h / Reflux
4: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux
5: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C
6: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
Reference:
[1]Liu, Feng; Barsyte-Lovejoy, Dalia; Allali-Hassani, Abdellah; He, Yunlong; Herold, J. Martin; Chen, Xin; Yates, Christopher M.; Frye, Stephen V.; Brown, Peter J.; Huang, Jing; Vedadi, Masoud; Arrowsmith, Cheryl H.; Jin, Jian
[Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6139 - 6150]
3
C28 H42 ClN5 O2
[ No CAS ]
[ 59039-61-1 ]
[ 1320288-17-2 ]
Yield Reaction Conditions Operation in experiment
With trifluoroacetic acid In isopropyl alcohol at 160℃; for 0.25h; Microwave irradiation;
Reference:
[1]Location in patent: experimental part
Liu, Feng; Barsyte-Lovejoy, Dalia; Allali-Hassani, Abdellah; He, Yunlong; Herold, J. Martin; Chen, Xin; Yates, Christopher M.; Frye, Stephen V.; Brown, Peter J.; Huang, Jing; Vedadi, Masoud; Arrowsmith, Cheryl H.; Jin, Jian
[Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6139 - 6150]
4
C18 H27 N3 O5
[ No CAS ]
[ 1320288-17-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: water; sodium hydroxide / methanol / 3 h / Reflux
2: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux
3: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C
4: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
Reference:
[1]Liu, Feng; Barsyte-Lovejoy, Dalia; Allali-Hassani, Abdellah; He, Yunlong; Herold, J. Martin; Chen, Xin; Yates, Christopher M.; Frye, Stephen V.; Brown, Peter J.; Huang, Jing; Vedadi, Masoud; Arrowsmith, Cheryl H.; Jin, Jian
[Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6139 - 6150]
5
C17 H23 N3 O4
[ No CAS ]
[ 1320288-17-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux
2: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C
3: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
Reference:
[1]Liu, Feng; Barsyte-Lovejoy, Dalia; Allali-Hassani, Abdellah; He, Yunlong; Herold, J. Martin; Chen, Xin; Yates, Christopher M.; Frye, Stephen V.; Brown, Peter J.; Huang, Jing; Vedadi, Masoud; Arrowsmith, Cheryl H.; Jin, Jian
[Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6139 - 6150]
6
[ 1350755-41-7 ]
[ 1320288-17-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C
2: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
Reference:
[1]Liu, Feng; Barsyte-Lovejoy, Dalia; Allali-Hassani, Abdellah; He, Yunlong; Herold, J. Martin; Chen, Xin; Yates, Christopher M.; Frye, Stephen V.; Brown, Peter J.; Huang, Jing; Vedadi, Masoud; Arrowsmith, Cheryl H.; Jin, Jian
[Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6139 - 6150]
7
[ 3943-74-6 ]
[ 1320288-17-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 9 steps
1: potassium carbonate / acetonitrile / Reflux
2: nitric acid; acetic anhydride / 0 - 20 °C
3: tetra-(n-butyl)ammonium iodide; potassium carbonate; sodium iodide / acetonitrile / Reflux
4: ammonium acetate; water; iron / ethyl acetate / Reflux
5: acetic acid / water / 20 °C
6: water; sodium hydroxide / methanol / 3 h / Reflux
7: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux
8: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C
9: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
Reference:
[1]Liu, Feng; Barsyte-Lovejoy, Dalia; Allali-Hassani, Abdellah; He, Yunlong; Herold, J. Martin; Chen, Xin; Yates, Christopher M.; Frye, Stephen V.; Brown, Peter J.; Huang, Jing; Vedadi, Masoud; Arrowsmith, Cheryl H.; Jin, Jian
[Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6139 - 6150]
8
[ 111627-40-8 ]
[ 1320288-17-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 8 steps
1: nitric acid; acetic anhydride / 0 - 20 °C
2: tetra-(n-butyl)ammonium iodide; potassium carbonate; sodium iodide / acetonitrile / Reflux
3: ammonium acetate; water; iron / ethyl acetate / Reflux
4: acetic acid / water / 20 °C
5: water; sodium hydroxide / methanol / 3 h / Reflux
6: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux
7: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C
8: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
Reference:
[1]Liu, Feng; Barsyte-Lovejoy, Dalia; Allali-Hassani, Abdellah; He, Yunlong; Herold, J. Martin; Chen, Xin; Yates, Christopher M.; Frye, Stephen V.; Brown, Peter J.; Huang, Jing; Vedadi, Masoud; Arrowsmith, Cheryl H.; Jin, Jian
[Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6139 - 6150]
9
[ 214470-57-2 ]
[ 1320288-17-2 ]