Compounds

Type:
Unknown

AlogP:
5.05

Polar Surface Area:
116.21

HBA:
9

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4791252

Name:
N6-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyShow More⌵

Mol. Formula:
C29H37N7O3S

M.W.:
563.73

4 activity values

Type:
Unknown

AlogP:
5.58

Polar Surface Area:
133.92

HBA:
9

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4787280

Name:
N6-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropyShow More⌵

Mol. Formula:
C32H41N5O3S

M.W.:
575.78

Type:
Unknown

AlogP:
7.14

Polar Surface Area:
99.35

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4780490

Name:
N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyShow More⌵

Mol. Formula:
C31H40N6O3S

M.W.:
576.77

Type:
Unknown

AlogP:
6.50

Polar Surface Area:
121.03

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4779222

Name:
N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyShow More⌵

Mol. Formula:
C30H38N6O3S

M.W.:
562.74

18 activity values

8 unique targets

Type:
Unknown

AlogP:
6.19

Polar Surface Area:
121.03

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4762929

Name:
N2-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropyShow More⌵

Mol. Formula:
C34H43N5O4S

M.W.:
617.82

Type:
Unknown

AlogP:
7.21

Polar Surface Area:
105.68

HBA:
9

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4762861

Name:
N6-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyShow More⌵

Mol. Formula:
C30H39N7O3S

M.W.:
577.76

5 unique targets

Type:
Unknown

AlogP:
5.89

Polar Surface Area:
133.92

HBA:
9

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4762256

Name:
N2-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropyShow More⌵

Mol. Formula:
C31H40N6O3S

M.W.:
576.77

25 activity values

9 unique targets

Type:
Unknown

AlogP:
6.53

Polar Surface Area:
112.24

HBA:
8

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4756013

Name:
N2-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropyShow More⌵

Mol. Formula:
C32H42N6O3S

M.W.:
590.79

Type:
Unknown

AlogP:
6.84

Polar Surface Area:
112.24

HBA:
8

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4755518

Name:
N6-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropyShow More⌵

Mol. Formula:
C30H40N8O3S

M.W.:
592.77

4 activity values

Type:
Unknown

AlogP:
5.51

Polar Surface Area:
151.15

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4749543

Name:
N2-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N4-(2-(isopropyShow More⌵

Mol. Formula:
C33H41N5O3S

M.W.:
587.79

Type:
Unknown

AlogP:
7.20

Polar Surface Area:
96.45

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4747015

Name:
N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyShow More⌵

Mol. Formula:
C31H38N6O3S

M.W.:
574.75

Type:
Unknown

AlogP:
6.26

Polar Surface Area:
118.13

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4739938

Name:
N4-(2-isopropoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl)-N6-(2-(isopropyShow More⌵

Mol. Formula:
C32H41N5O3S

M.W.:
575.78

Type:
Unknown

AlogP:
7.14

Polar Surface Area:
99.35

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3734798

Name:
Crizotinib; Xalkori

Mol. Formula:
C21H22Cl2FN5O

M.W.:
450.35

5 unique targets

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
77.99

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2158527

Name:
N-{2-[2-(2-Methoxy-4-piperidin-4-yl-phenylamino)-pyrrolo-[2,1-f][1,2,4]triaShow More⌵

Mol. Formula:
C26H30N6O3S

M.W.:
506.63

6 unique targets

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
100.86

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2158526

Name:
N-[2-(2-{4-[1-((R)-2-Hydroxy-propyl)-piperidin-4-yl]-2-methoxy-phenylamino}Show More⌵

Mol. Formula:
C29H36N6O4S

M.W.:
564.71

6 unique targets

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
112.30

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2158525

Name:
N-[2-(2-{4-[1-(2-Hydroxy-ethyl)-piperidin-4-yl]-2-methoxyhenylamino}-pyrrolShow More⌵

Mol. Formula:
C28H34N6O4S

M.W.:
550.69

6 unique targets

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
112.30

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2158521

Name:
N-[2-(2-{5-Fluoro-4-[4-((S)-2-hydroxy-propyl)-piperazin-1-yl]-2-methoxy-pheShow More⌵

Mol. Formula:
C28H34FN7O4S

M.W.:
583.69