Compounds

ALA4524108

Name:
(1-Aza-bicyclo[2.2.2]oct-2-yl)-furan-2-yl-methanol

Mol. Formula:
C12H17NO2

M.W.:
207.27

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.80

Polar Surface Area:
36.61

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.80

DETAILS

ALA4524107

Name:
1-(1-Aza-bicyclo[2.2.2]oct-2-yl)-2,2-dimethyl-propan-1-ol

Mol. Formula:
C12H23NO

M.W.:
197.32

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.88

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA4524106

Name:
(1-Aza-bicyclo[2.2.2]oct-2-yl)-p-tolyl-methanol

Mol. Formula:
C15H21NO

M.W.:
231.34

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.51

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA4524105

Name:
(1-Aza-bicyclo[2.2.2]oct-2-yl)-(4-chloro-phenyl)-methanol

Mol. Formula:
C14H18ClNO

M.W.:
251.76

8 activity values

2 unique targets

Type:
Unknown

AlogP:
2.86

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.87

DETAILS

ALA4524104

Name:
(1-Aza-bicyclo[2.2.2]oct-2-yl)-pyridin-4-yl-methanol

Mol. Formula:
C13H18N2O

M.W.:
218.30

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.60

Polar Surface Area:
36.36

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

ALA4524103

Name:
(1-Aza-bicyclo[2.2.2]oct-2-yl)-(1-methyl-1H-imidazol-2-yl)-methanol

Mol. Formula:
C12H19N3O

M.W.:
221.30

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.94

Polar Surface Area:
41.29

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4524102

Name:
(1-Aza-bicyclo[2.2.2]oct-2-yl)-thiazol-2-yl-methanol

Mol. Formula:
C11H16N2OS

M.W.:
224.33

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.66

Polar Surface Area:
36.36

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4524101

Name:
(1-Aza-bicyclo[2.2.2]oct-2-yl)-phenyl-methanol

Mol. Formula:
C14H19NO

M.W.:
217.31

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.20

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

ALA4524061

Name:
(1-Aza-bicyclo[2.2.2]oct-2-yl)-(5-bromo-2-methoxy-phenyl)-(4-methoxy-phenylShow More⌵

Mol. Formula:
C22H26BrNO3

M.W.:
432.36

8 activity values

2 unique targets

Type:
Unknown

AlogP:
4.19

Polar Surface Area:
41.93

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4524060

Name:
(1-Aza-bicyclo[2.2.2]oct-2-yl)-(5-bromo-2-methoxy-phenyl)-(3-methoxy-phenylShow More⌵

Mol. Formula:
C22H26BrNO3

M.W.:
432.36

8 activity values

2 unique targets

Type:
Unknown

AlogP:
4.19

Polar Surface Area:
41.93

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4217308

Name:
4-(3',5'-Dichloro-4'-hydroxy-3-biphenyl)-5-phenylisoxazole-3-carboxylic AciShow More⌵

Mol. Formula:
C22H13Cl2NO4

M.W.:
426.26

19 activity values

9 unique targets

Type:
Small molecule

AlogP:
6.39

Polar Surface Area:
83.56

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4214022

Name:
4-(3',5'-Dichloro-4'-hydroxy-3-biphenyl)-5-methylisoxazole-3-carboxylic AciShow More⌵

Mol. Formula:
C17H11Cl2NO4

M.W.:
364.18

30 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.03

Polar Surface Area:
83.56

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4206173

Name:
4-(3',5'-Dimethyl-4'-hydroxy-3-biphenyl)-5-phenylisoxazole-3-carboxylic AciShow More⌵

Mol. Formula:
C24H19NO4

M.W.:
385.42

14 activity values

6 unique targets

Type:
Small molecule

AlogP:
5.70

Polar Surface Area:
83.56

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

Revefenacin

Name:
REVEFENACIN

Mol. Formula:
C35H43N5O4

M.W.:
597.76

65 activity values

33 unique targets

Type:
Small molecule

AlogP:
4.84

Polar Surface Area:
108.21

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

Quinidine Sulfate

Name:
(S)-(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanShow More⌵

Mol. Formula:
C40H54N4O10S

M.W.:
782.96

34 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
45.59

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3707134

Name:
(4R,5S,6E)-5-[2-Amino-2-(carboxymethyl-carbamoyl)-ethylsulfanyl]-4-hydroxy-Show More⌵

Mol. Formula:
C24H44N2O6S

M.W.:
488.69

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
149.95

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3707133

Name:
(2-Amino-3-{1-[1-hydroxy-4-oxo-4-(5-oxo-tetrahydro-furan-2-yl)-butyl]-pentaShow More⌵

Mol. Formula:
C28H48N2O7S

M.W.:
556.77

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.90

Polar Surface Area:
156.02

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3706609

Name:
6-[2-Amino-2-(carboxymethyl-carbamoyl)-ethylsulfanyl]-9-(2-heptyl-phenyl)-5Show More⌵

Mol. Formula:
C27H42N2O6S

M.W.:
522.71

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.54

Polar Surface Area:
149.95

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3706608

Name:
6-[2-Amino-2-(carboxymethyl-carbamoyl)-ethylsulfanyl]-9-(3-hexyloxy-phenyl)Show More⌵

Mol. Formula:
C26H40N2O7S

M.W.:
524.68

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
159.18

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3706607

Name:
6-[2-Amino-2-(carboxymethyl-carbamoyl)-ethylsulfanyl]-9-(3-hept-1-enyl-phenShow More⌵

Mol. Formula:
C27H40N2O6S

M.W.:
520.69

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
149.95

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.14

DETAILS