Compounds

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
103.96

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3735657

Name:
(Z)-2-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methylene]-6-(2-methoxyethoxy)-7-[1-Show More⌵

Mol. Formula:
C24H27N5O4

M.W.:
449.51

9 activity values

9 unique targets

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
101.60

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3735412

Name:
(Z)-2-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methylene]-6-(2-hydroxyethoxy)-7-[1-Show More⌵

Mol. Formula:
C23H25N5O4

M.W.:
435.48

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
112.60

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3735890

Name:
(Z)-2-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methylene]-6-methoxy-7-[1-(piperazinShow More⌵

Mol. Formula:
C22H23N5O3

M.W.:
405.46

70 activity values

61 unique targets

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
92.37

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3736117

Name:
(R,Z)-2-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methylene]-6-methoxy-7-[(3-methylpShow More⌵

Mol. Formula:
C22H23N5O3

M.W.:
405.46

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
92.37

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3735861

Name:
(S,Z)-2-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methylene]-6-methoxy-7-[(3-methylpShow More⌵

Mol. Formula:
C22H23N5O3

M.W.:
405.46

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
92.37

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3735633

Name:
(S,Z)-2-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methylene]-6-methoxy-7-[(2-methylpShow More⌵

Mol. Formula:
C22H23N5O3

M.W.:
405.46

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
92.37

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3735628

Name:
(R,Z)-2-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methylene]-6-methoxy-7-[(2-methylpShow More⌵

Mol. Formula:
C22H23N5O3

M.W.:
405.46

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
92.37

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3735816

Name:
(Z)-2-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methylene]-6-methoxy-7-(piperazin-1-Show More⌵

Mol. Formula:
C21H21N5O3

M.W.:
391.43

61 activity values

60 unique targets

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
92.37

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3691985

Name:
US8987457, 202

Mol. Formula:
C29H32F3N5O4

M.W.:
571.60

Type:
Small molecule

AlogP:
4.92

Polar Surface Area:
128.46

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3691978

Name:
US8987457, 194

Mol. Formula:
C25H24F3N9O

M.W.:
523.52

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
140.87

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3691977

Name:
US8987457, 193

Mol. Formula:
C26H25F3N8O2

M.W.:
538.53

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
124.08

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3691976

Name:
US8987457, 192

Mol. Formula:
C27H26F3N7O2

M.W.:
537.55

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
120.84

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3691975

Name:
US8987457, 191

Mol. Formula:
C27H28F3N5O4

M.W.:
543.55

Type:
Small molecule

AlogP:
4.39

Polar Surface Area:
128.46

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3691973

Name:
US8987457, 189

Mol. Formula:
C26H25F3N4O4

M.W.:
514.50

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
127.43

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3691968

Name:
US8987457, 184

Mol. Formula:
C31H32F3N5O3

M.W.:
579.62

Type:
Small molecule

AlogP:
5.32

Polar Surface Area:
134.15

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3691967

Name:
US8987457, 183

Mol. Formula:
C32H34F3N5O4

M.W.:
609.65

Type:
Small molecule

AlogP:
5.51

Polar Surface Area:
132.38

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3691965

Name:
US8987457, 181

Mol. Formula:
C27H26F3N7O

M.W.:
521.55

Type:
Small molecule

AlogP:
4.80

Polar Surface Area:
111.61

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3691960

Name:
US8987457, 176

Mol. Formula:
C26H25F3N8O

M.W.:
522.54

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
137.63

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3691958

Name:
US8987457, 174

Mol. Formula:
C25H26F3N7O3

M.W.:
529.52