Compounds

ALA3084476

Name:
3-Hydroxy-2-phenyl-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl estShow More⌵

Mol. Formula:
C17H23NO3

M.W.:
289.38

Type:
Small molecule

AlogP:
1.93

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

dexetimide

Name:
1'-Benzyl-3-phenyl-[3,4']bipiperidinyl-2,6-dione

Mol. Formula:
C23H26N2O2

M.W.:
362.47

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.27

Polar Surface Area:
49.41

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA1788302

Name:
2-Phenyl-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester hydrochShow More⌵

Mol. Formula:
C17H24ClNO2

M.W.:
309.84

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.79

DETAILS

ALA1160162

Name:
2-Phenyl-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester maleate

Mol. Formula:
C21H26ClNO6

M.W.:
423.89

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1160161

Name:
2-Phenyl-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester maleate

Mol. Formula:
C21H26ClNO6

M.W.:
423.89

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1160158

Name:
3-Hydroxy-2-phenyl-propionic acid 8-ethyl-8-aza-bicyclo[3.2.1]oct-3-yl esteShow More⌵

Mol. Formula:
C22H31NO9

M.W.:
453.49

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.32

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA1160157

Name:
2-(4-Chloro-phenyl)-3-hydroxy-propionic acid 1-methyl-piperidin-4-yl ester Show More⌵

Mol. Formula:
C17H22ClNO7

M.W.:
387.82

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA1160156

Name:
2-Phenyl-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester maleate

Mol. Formula:
C21H26ClNO6

M.W.:
423.89

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1160150

Name:
2-(4-Bromo-phenyl)-butyric acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl esterShow More⌵

Mol. Formula:
C22H28BrNO6

M.W.:
482.37

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1160149

Name:
2-(4-Trifluoromethyl-phenyl)-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]ocShow More⌵

Mol. Formula:
C22H26F3NO6

M.W.:
457.45

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1160148

Name:
3-Hydroxy-2-phenyl-propionic acid 8-aza-bicyclo[3.2.1]oct-3-yl ester oxalatShow More⌵

Mol. Formula:
C18H23NO7

M.W.:
365.38

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
58.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA1160147

Name:
3-[2-(4-Bromo-phenyl)-propoxy]-8-methyl-8-aza-bicyclo[3.2.1]octane oxalate Show More⌵

Mol. Formula:
C19H26BrNO5

M.W.:
428.32

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
12.47

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA1160146

Name:
2-(4-Bromo-phenyl)-propionic acid 8-benzyl-8-aza-bicyclo[3.2.1]oct-3-yl estShow More⌵

Mol. Formula:
C25H28BrNO6

M.W.:
518.40

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.29

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1160145

Name:
2-Thiophen-2-yl-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester Show More⌵

Mol. Formula:
C17H23NO6S

M.W.:
369.44

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
29.54

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1160139

Name:
2-Thiophen-3-yl-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester Show More⌵

Mol. Formula:
C17H23NO6S

M.W.:
369.44

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
29.54

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1160136

Name:
2-(4-Methoxy-phenyl)-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl eShow More⌵

Mol. Formula:
C22H29NO7

M.W.:
419.47

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
38.77

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1160134

Name:
2-Phenyl-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester maleate

Mol. Formula:
C21H25Cl2NO6

M.W.:
458.34

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.27

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA1160133

Name:
2-(4-Fluoro-phenyl)-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl esShow More⌵

Mol. Formula:
C21H26FNO6

M.W.:
407.44

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1160132

Name:
2-(4-Isobutyl-phenyl)-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl Show More⌵

Mol. Formula:
C25H35NO6

M.W.:
445.56

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

PG-9 maleate

Name:
(+/-)-2-Phenyl-propionic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester mShow More⌵

Mol. Formula:
C21H26BrNO6

M.W.:
468.34

11 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS