Compounds

ALA4129545

Name:
2-((3-Phenyl-6-(trifluoromethyl)-1H-indazol-1-yl)methyl)thiazole-4-carboxylShow More⌵

Mol. Formula:
C19H12F3N3O2S

M.W.:
403.39

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
68.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4129401

Name:
2-(6-(dimethylamino)-3-phenyl-1H-pyrazolo[3,4-b]pyridin-1-yl)thiazole-4-carShow More⌵

Mol. Formula:
C19H17N5O2S

M.W.:
379.45

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
84.14

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4128163

Name:
2-(3-Phenyl-6-(trifluoromethyl)-1H-pyrazolo[4,3-b]pyridin-1-yl)thiazole-4-cShow More⌵

Mol. Formula:
C17H9F3N4O2S

M.W.:
390.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.26

Polar Surface Area:
80.90

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4126096

Name:
2-(6-(Azetidin-1-yl)-3-phenyl-1H-pyrazolo[3,4-b]pyridin-1-yl)thiazole-4-carShow More⌵

Mol. Formula:
C19H15N5O2S

M.W.:
377.43

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
84.14

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4125953

Name:
2-(3-Phenyl-6-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)thiazole-4-cShow More⌵

Mol. Formula:
C20H17N5O2S

M.W.:
391.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
84.14

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3966610

Name:
US9156810, 43

Mol. Formula:
C22H34O5

M.W.:
378.51

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
94.83

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3964563

Name:
US9156810, (46, 47)::US9156810, 46/47

Mol. Formula:
C24H32O5

M.W.:
400.52

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
94.83

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3954031

Name:
US9156810, (74, 75)

Mol. Formula:
C26H30O5S

M.W.:
454.59

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
94.83

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3909714

Name:
US9156810, (62, 63)

Mol. Formula:
C30H41NO4S

M.W.:
511.73

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.55

Polar Surface Area:
77.84

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3895324

Name:
US9156810, 44

Mol. Formula:
C22H36O5

M.W.:
380.53

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.89

Polar Surface Area:
94.83

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

Prostaglandin E2 Ethanolamide

Name:
(Z)-7-((1R,2R,3R)-3-hydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)Show More⌵

Mol. Formula:
C22H37NO5

M.W.:
395.54

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
106.86

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3092156

Name:
2-(4-methoxy-3,5-diphenyl-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

Mol. Formula:
C20H15N3O3S

M.W.:
377.43

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
77.24

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3092155

Name:
2-(4-hydroxy-3,5-diphenyl-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

Mol. Formula:
C19H13N3O3S

M.W.:
363.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
88.24

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3092154

Name:
2-(4-iodo-3,5-diphenyl-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

Mol. Formula:
C19H12IN3O2S

M.W.:
473.30

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.97

Polar Surface Area:
68.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3092153

Name:
2-(4-bromo-3,5-diphenyl-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

Mol. Formula:
C19H12BrN3O2S

M.W.:
426.30

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
68.01

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3092152

Name:
2-(4-chloro-3,5-diphenyl-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

Mol. Formula:
C19H12ClN3O2S

M.W.:
381.84

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
68.01

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3092151

Name:
2-(4-fluoro-3,5-diphenyl-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

Mol. Formula:
C19H12FN3O2S

M.W.:
365.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
68.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3092150

Name:
2-(3,5-diphenyl-4-(trifluoromethyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic aShow More⌵

Mol. Formula:
C20H12F3N3O2S

M.W.:
415.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
68.01

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3092149

Name:
2-(4-ethyl-3,5-diphenyl-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

Mol. Formula:
C21H17N3O2S

M.W.:
375.45

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.92

Polar Surface Area:
68.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3092148

Name:
(E)-3-(2-(4-methyl-3,5-diphenyl-1H-pyrazol-1-yl)thiazol-4-yl)acrylic acid

Mol. Formula:
C22H17N3O2S

M.W.:
387.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.07

Polar Surface Area:
68.01

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS