NSCLC
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ID: ALA612554
Type: CELL-LINE
Organism: Homo sapiens
Species Group: Homo sapiens
Name: NSCLC
Description: NSCLC (Non-small cell lung carcinoma cells)
Source tissue: Non-small cell lung carcinoma cells
Source Organism: Homo sapiens
Source Tax ID: 9606
Name:
N-[6-(4-chlorophenoxy)hexyl]-N''-cyano-N'-pyridin-4-ylguanidine
Mol. Formula:
C19H22ClN5O
M.W.:
371.87
Type:
Small molecule
AlogP:
4.21
Polar Surface Area:
82.33
HBA:
4
HBD:
2
#RO5 Violations:
0
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.30
Name:
(E)-(6-(3-methoxyphenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine
Mol. Formula:
C20H25N5O2
M.W.:
367.45
Type:
Small molecule
AlogP:
3.57
Polar Surface Area:
91.56
HBA:
5
HBD:
2
#RO5 Violations:
0
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.22
Name:
(E)-(6-(2-nitrophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine
Mol. Formula:
C19H22N6O3
M.W.:
382.42
Type:
Small molecule
AlogP:
3.47
Polar Surface Area:
125.47
HBA:
6
HBD:
2
#RO5 Violations:
0
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.12
Name:
(E)-2-cyano(7-phenoxyheptyl)-3-(pyridin-3-yl)guanidine
Mol. Formula:
C20H25N5O
M.W.:
351.45
Type:
Small molecule
AlogP:
3.95
Polar Surface Area:
82.33
HBA:
4
HBD:
2
#RO5 Violations:
0
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.22
Name:
(E)-(6-(3-nitrophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine
Mol. Formula:
C19H22N6O3
M.W.:
382.42
Type:
Small molecule
AlogP:
3.47
Polar Surface Area:
125.47
HBA:
6
HBD:
2
#RO5 Violations:
0
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.12
Name:
(E)-(6-(3-chlorophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine
Mol. Formula:
C19H22ClN5O
M.W.:
371.87
Type:
Small molecule
AlogP:
4.21
Polar Surface Area:
82.33
HBA:
4
HBD:
2
#RO5 Violations:
0
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.23
Name:
(E)-2-cyano(7-phenoxyheptyl)-3-(pyridin-4-yl)guanidine
Mol. Formula:
C20H25N5O
M.W.:
351.45
Type:
Small molecule
AlogP:
3.95
Polar Surface Area:
82.33
HBA:
4
HBD:
2
#RO5 Violations:
0
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.22
Name:
(E)-(7-(4-chlorophenoxy)heptyl)-2-cyano-3-(pyridin-4-yl)guanidine
Mol. Formula:
C20H24ClN5O
M.W.:
385.90
Type:
Small molecule
AlogP:
4.60
Polar Surface Area:
82.33
HBA:
4
HBD:
2
#RO5 Violations:
0
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.21
Name:
(E)-(6-(2,4,5-trichlorophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine
Mol. Formula:
C19H20Cl3N5O
M.W.:
440.76
Type:
Small molecule
AlogP:
5.52
Polar Surface Area:
82.33
HBA:
4
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.13
Name:
(E)-(5-(4-chlorophenoxy)pentyl)-2-cyano-3-(pyridin-4-yl)guanidine
Mol. Formula:
C18H20ClN5O
M.W.:
357.85
Type:
Small molecule
AlogP:
3.82
Polar Surface Area:
82.33
HBA:
4
HBD:
2
#RO5 Violations:
0
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.25