Compounds

Type:
Small molecule

AlogP:
9.45

Polar Surface Area:
156.34

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3987182

Name:
US9125913, 320

Mol. Formula:
C43H44ClN7O6S

M.W.:
822.39

Type:
Small molecule

AlogP:
8.75

Polar Surface Area:
173.70

HBA:
10

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA3987116

Name:
US9125913, 114

Mol. Formula:
C50H57ClN6O8S

M.W.:
937.56

Type:
Small molecule

AlogP:
9.24

Polar Surface Area:
155.82

HBA:
12

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA3986974

Name:
US9125913, 195

Mol. Formula:
C48H56ClN7O7S

M.W.:
910.54

Type:
Small molecule

AlogP:
8.69

Polar Surface Area:
173.38

HBA:
11

HBD:
4

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA3986763

Name:
US9120791, Example 58

Mol. Formula:
C43H38N4O6

M.W.:
706.80

Type:
Small molecule

AlogP:
6.92

Polar Surface Area:
96.19

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3986307

Name:
US9125913, 278

Mol. Formula:
C45H48ClN5O8S

M.W.:
854.43

Type:
Small molecule

AlogP:
8.73

Polar Surface Area:
156.34

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3986021

Name:
US9125913, 321

Mol. Formula:
C51H57ClN6O7S

M.W.:
933.57

4 activity values

Type:
Small molecule

AlogP:
10.17

Polar Surface Area:
170.14

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3985947

Name:
US9125913, 214

Mol. Formula:
C49H56ClN7O6S

M.W.:
906.55

Type:
Small molecule

AlogP:
9.71

Polar Surface Area:
153.15

HBA:
10

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3985932

Name:
US9120791, Example 114

Mol. Formula:
C44H45FN4O5

M.W.:
728.87

Type:
Small molecule

AlogP:
7.53

Polar Surface Area:
87.48

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3985747

Name:
US9125913, 174::US9174982, 91

Mol. Formula:
C45H51ClN8O6S

M.W.:
867.47

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
8.00

Polar Surface Area:
156.39

HBA:
11

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3985676

Name:
US9125913, 331

Mol. Formula:
C48H51ClN6O6S2

M.W.:
907.56

Type:
Small molecule

AlogP:
9.84

Polar Surface Area:
138.98

HBA:
11

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA3985520

Name:
US9125913, 289

Mol. Formula:
C46H50ClN5O8S

M.W.:
868.45

Type:
Small molecule

AlogP:
9.23

Polar Surface Area:
156.34

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3985319

Name:
US9125913, 102

Mol. Formula:
C47H54ClN7O6S

M.W.:
880.51

Type:
Small molecule

AlogP:
9.32

Polar Surface Area:
153.15

HBA:
10

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA3984987

Name:
US9125913, 354

Mol. Formula:
C47H53ClN6O7S

M.W.:
881.50

Type:
Small molecule

AlogP:
9.15

Polar Surface Area:
150.35

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3984191

Name:
US9125913, 249

Mol. Formula:
C48H54ClN7O8S

M.W.:
924.52

Type:
Small molecule

AlogP:
7.94

Polar Surface Area:
171.61

HBA:
12

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3983908

Name:
US9120791, Example 39

Mol. Formula:
C46H46N6O6

M.W.:
778.91

Type:
Small molecule

AlogP:
6.73

Polar Surface Area:
114.53

HBA:
10

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3983630

Name:
US9120791, Example 126

Mol. Formula:
C43H43ClN4O4

M.W.:
715.29

Type:
Small molecule

AlogP:
8.04

Polar Surface Area:
78.25

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3983548

Name:
US9125913, 60

Mol. Formula:
C37H34ClN3O5S

M.W.:
668.22

Type:
Small molecule

AlogP:
7.25

Polar Surface Area:
88.18

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3983530

Name:
US9125913, 149

Mol. Formula:
C44H48ClN7O6S

M.W.:
838.43

Type:
Small molecule

AlogP:
8.30

Polar Surface Area:
153.15

HBA:
10

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3983424

Name:
US9120791, Example 2

Mol. Formula:
C44H44N4O6

M.W.:
724.86