Compounds

ALA4228728

Name:
Sodium 2-(4-(4-(4-fluorophenyl)-1-(3-hydroxy-3,3-diphenylprop-yl)-2,5-dioxoShow More⌵

Mol. Formula:
C33H27FNNaO7S

M.W.:
623.63

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
121.21

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4228528

Name:
Sodium 4-(4-(4-(4-fluorophenyl)-1-(3-hydroxy-3,3-diphenylprop-yl)-2,5-dioxoShow More⌵

Mol. Formula:
C35H31FNNaO7S

M.W.:
651.69

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.48

Polar Surface Area:
121.21

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4227863

Name:
3-(4-(4-(Diethylamino)butoxy)phenyl)-4-(4-fluorophenyl)-1-(3-hydroxy-3,3-diShow More⌵

Mol. Formula:
C39H41FN2O4

M.W.:
620.76

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.93

Polar Surface Area:
70.08

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4227684

Name:
3-(4-(2-(Diethylamino)ethoxy)phenyl)-4-(4-fluorophenyl)-1-(3-hydroxy-3,3-diShow More⌵

Mol. Formula:
C37H37FN2O4

M.W.:
592.71

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.15

Polar Surface Area:
70.08

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4225864

Name:
3-(4-(3-(Diethylamino)propoxy)phenyl)-4-(4-fluorophenyl)-1-(3-hydroxy-3,3-dShow More⌵

Mol. Formula:
C38H39FN2O4

M.W.:
606.74

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.54

Polar Surface Area:
70.08

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4224744

Name:
Sodium 3-(4-(4-(4-fluorophenyl)-1-(3-hydroxy-3,3-diphenylprop-yl)-2,5-dioxoShow More⌵

Mol. Formula:
C34H29FNNaO7S

M.W.:
637.66

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
121.21

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3759311

Name:
N-(4-(3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrroShow More⌵

Mol. Formula:
C27H22F4N2O6S

M.W.:
578.54

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.47

Polar Surface Area:
113.01

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3758310

Name:
N-(4-(3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrroShow More⌵

Mol. Formula:
C27H22F4N2O5S

M.W.:
562.54

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
103.78

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3758843

Name:
N-(3-((2S,3R)-2-(4-nitrophenyl)-4-oxo-1-(p-tolyl)azetidin-3-yl)propyl)thiopShow More⌵

Mol. Formula:
C23H23N3O5S2

M.W.:
485.59

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.43

Polar Surface Area:
109.62

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3311502

Name:
N-((S)-2-((3S,5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-3-(Show More⌵

Mol. Formula:
C37H50F6N2O6

M.W.:
732.80

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.08

Polar Surface Area:
108.33

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3311501

Name:
2-((3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-((S)-1-(3,5-bis(trifluoromethyl)phenShow More⌵

Mol. Formula:
C36H49F6NO6

M.W.:
705.78

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.73

Polar Surface Area:
88.46

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3311500

Name:
2-((3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-((2R,5S,E)-5-ethyl-6-methylhept-3-enShow More⌵

Mol. Formula:
C35H59NO5

M.W.:
573.86

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.85

Polar Surface Area:
79.23

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3311499

Name:
3-((S)-2-((3S,5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-3-(Show More⌵

Mol. Formula:
C31H53N3O6

M.W.:
563.78

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.88

Polar Surface Area:
111.57

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3311498

Name:
N-((S)-2-((3S,5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-3-(Show More⌵

Mol. Formula:
C32H54N2O6

M.W.:
562.79

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
108.33

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3311497

Name:
2-((3S,5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-17-((S)-1-hydroxypropan-2Show More⌵

Mol. Formula:
C28H47NO6

M.W.:
493.69

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
99.46

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3311496

Name:
(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-((R)-6-methylheptShow More⌵

Mol. Formula:
C32H53NO4

M.W.:
515.78

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.84

Polar Surface Area:
59.00

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3311495

Name:
(3S,7R,8S,9S,10R,13R,14S,17R)-3-(2-hydroxyethoxy)-10,13-dimethyl-17-((R)-6-Show More⌵

Mol. Formula:
C29H50O3

M.W.:
446.72

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.38

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3311381

Name:
acetoxymethyl 2-((3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-Show More⌵

Mol. Formula:
C32H52O6

M.W.:
532.76

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.45

Polar Surface Area:
82.06

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3311380

Name:
2-(5alpha,6beta-dihydroxycholestan-3beta-yl)-acetic acid

Mol. Formula:
C29H50O5

M.W.:
478.71

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.66

Polar Surface Area:
86.99

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3311379

Name:
2-((3S,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-((R)-6-Show More⌵

Mol. Formula:
C33H59NO6

M.W.:
565.84

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.39

Polar Surface Area:
110.46

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.28

DETAILS