Compounds

ALA4753259

Name:
6-Bromo-N,3-dimethyl-2-phenyl-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamShow More⌵

Mol. Formula:
C25H22BrN3O

M.W.:
460.38

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.68

Polar Surface Area:
46.09

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4642079

Name:
BAY_403

Mol. Formula:
C26H28BrClN4O3

M.W.:
559.89

81 activity values

57 unique targets

Type:
Unknown

AlogP:
4.75

Polar Surface Area:
94.56

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3986829

Name:
2-(3-(((1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(3-(hydroxy(1-propylcyclobutyl)meShow More⌵

Mol. Formula:
C28H35ClO5

M.W.:
487.04

10 activity values

7 unique targets

Type:
Small molecule

AlogP:
5.47

Polar Surface Area:
86.99

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3985882

Name:
7-((1R,2S,3R)-3-hydroxy-2-(4-(1-hydroxycyclobutyl)phenyl)-5-oxocyclopentyl)Show More⌵

Mol. Formula:
C22H28O5

M.W.:
372.46

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
94.83

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3985691

Name:
7-((1R,2S,3R)-3-hydroxy-2-(3-(hydroxy(1-propylcyclobutyl)methyl)phenyl)-5-oShow More⌵

Mol. Formula:
C28H41NO4

M.W.:
455.64

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
77.84

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3984757

Name:
methyl 7-((1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(3-(hydroxy(1-propylcyclobutylShow More⌵

Mol. Formula:
C27H39ClO4

M.W.:
463.06

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
6.05

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3984438

Name:
3-[(3S,5aR,6R,7R,8aS)-7-Hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxy-but-1-enyl]-3Show More⌵

Mol. Formula:
C22H30O6

M.W.:
390.48

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
96.22

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3984132

Name:
methyl 2-(3-(((1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(3-(hydroxy(1-propylcyclobShow More⌵

Mol. Formula:
C29H37ClO5

M.W.:
501.06

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.56

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3982726

Name:
4-((2R,4aR,5R,6R,7aS)-6-hydroxy-5-((R,E)-3-hydroxy-4-phenoxybut-1-enyl)octaShow More⌵

Mol. Formula:
C22H30O6

M.W.:
390.48

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
96.22

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3982222

Name:
7-((1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(3-(hydroxy(1-propylcyclobutyl)methylShow More⌵

Mol. Formula:
C26H37ClO4

M.W.:
449.03

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.96

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3978583

Name:
methyl 7-((1R,2S,3R)-3-hydroxy-2-(4-(1-hydroxycyclobutyl)phenyl)-5-oxocycloShow More⌵

Mol. Formula:
C23H30O5

M.W.:
386.49

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3976382

Name:
5-[(3R,5aR,6R,7R,8aS)-7-Hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxy-but-1-enyl]-3Show More⌵

Mol. Formula:
C24H34O6

M.W.:
418.53

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
96.22

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3976116

Name:
7-((1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyShow More⌵

Mol. Formula:
C21H29ClO3

M.W.:
364.91

8 activity values

7 unique targets

Type:
Small molecule

AlogP:
4.67

Polar Surface Area:
57.53

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

Ebopiprant

Name:
US9447055, I

Mol. Formula:
C30H34FN3O5S2

M.W.:
599.75

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.33

Polar Surface Area:
118.80

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3973644

Name:
2-(4-((1R,2S,3R,5R)-5-chloro-2-(4-(cyclohexyl(hydroxy)methyl)phenyl)-3-hydrShow More⌵

Mol. Formula:
C24H35ClO5

M.W.:
438.99

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.64

Polar Surface Area:
86.99

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3973312

Name:
7-((1R,2S,3R,5R)-5-chloro-3-hydroxy-2-(4-(1-hydroxy-2-methylpropan-2-yl)pheShow More⌵

Mol. Formula:
C22H31ClO4

M.W.:
394.94

10 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.23

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3972583

Name:
US9422273, 12a

Mol. Formula:
C29H38F4N4O5S

M.W.:
630.70

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.53

Polar Surface Area:
121.61

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3972401

Name:
7-((1R,2S,3R)-3-hydroxy-2-(3-(hydroxy(1-propylcyclobutyl)methyl)phenyl)-5-oShow More⌵

Mol. Formula:
C26H38O5

M.W.:
430.59

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.15

Polar Surface Area:
94.83

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3971070

Name:
methyl 2-(4-((1R,2S,3R,5R)-5-chloro-2-(4-(cyclohexyl(hydroxy)methyl)phenyl)Show More⌵

Mol. Formula:
C25H37ClO5

M.W.:
453.02

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.73

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3970147

Name:
methyl 7-((1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydro-1H-inden-5-yl)cycShow More⌵

Mol. Formula:
C22H26O5

M.W.:
370.45

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
80.67

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS