Compounds

Type:
Unknown

AlogP:
5.00

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5091354

Name:
1-(4-methoxyphenyl)-3-((1S)-(6-methoxyquinolin-4-yl)((2S)-8-vinylquinuclidiShow More⌵

Mol. Formula:
C28H32N4O3

M.W.:
472.59

Type:
Unknown

AlogP:
5.01

Polar Surface Area:
75.72

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5086941

Name:
1-(3,5-dimethoxyphenyl)-3-((1S)-(6-methoxyquinolin-4-yl)((2S)-8-vinylquinucShow More⌵

Mol. Formula:
C29H34N4O4

M.W.:
502.62

Type:
Unknown

AlogP:
5.02

Polar Surface Area:
84.95

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA5083641

Name:
1-((1S)-(6-methoxyquinolin-4-yl)((2S)-8-vinylquinuclidin-2-yl)methyl)-3-(3-Show More⌵

Mol. Formula:
C28H29F3N4O2

M.W.:
510.56

Type:
Unknown

AlogP:
6.02

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5082200

Name:
1-(3,5-bis(trifluoromethyl)phenyl)-3-((1S)-(6-methoxyquinolin-4-yl)(8-vinylShow More⌵

Mol. Formula:
C29H28F6N4O2

M.W.:
578.56

34 activity values

5 unique targets

Type:
Unknown

AlogP:
7.04

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA5080116

Name:
1-((1S)-(6-methoxyquinolin-4-yl)((2S)-8-vinylquinuclidin-2-yl)methyl)-3-(2-Show More⌵

Mol. Formula:
C28H29F3N4O2

M.W.:
510.56

Type:
Unknown

AlogP:
6.02

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5079763

Name:
1-(3,5-dimethylphenyl)-3-((1S)-(6-methoxyquinolin-4-yl)((2S)-8-vinylquinuclShow More⌵

Mol. Formula:
C29H34N4O2

M.W.:
470.62

Type:
Unknown

AlogP:
5.62

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA5074244

Name:
1-(4-fluorophenyl)-3-((1S)-(6-methoxyquinolin-4-yl)(8-vinylquinuclidin-2-ylShow More⌵

Mol. Formula:
C27H29FN4O2

M.W.:
460.55

Type:
Unknown

AlogP:
5.14

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5074131

Name:
1-(3,5-bis(trifluoromethyl)phenyl)-3-((1R)-(6-methoxyquinolin-4-yl)(8-vinylShow More⌵

Mol. Formula:
C29H28F6N4O2

M.W.:
578.56

Type:
Unknown

AlogP:
7.04

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA5072373

Name:
1-((1S)-(6-methoxyquinolin-4-yl)(8-vinylquinuclidin-2-yl)methyl)-3-(4-(trifShow More⌵

Mol. Formula:
C28H29F3N4O2

M.W.:
510.56

Type:
Unknown

AlogP:
6.02

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5070688

Name:
1-(3,5-bis(trifluoromethyl)phenyl)-3-((1S)-(6-methoxyquinolin-4-yl)(8-vinylShow More⌵

Mol. Formula:
C29H28F6N4OS

M.W.:
594.63

Type:
Unknown

AlogP:
7.21

Polar Surface Area:
49.42

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4174979

Name:
(+)-(S)-2-(p-tolylsulfinyl)cyclohexa-2,5-diene-1,4-dione

Mol. Formula:
C13H10O3S

M.W.:
246.29

Type:
Small molecule

AlogP:
1.69

Polar Surface Area:
57.20

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA4174446

Name:
(+)-(S)-2-methoxy-5-(p-tolylsulfinyl)cyclohexa-2,5-diene-1,4-dione

Mol. Formula:
C14H12O4S

M.W.:
276.31

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
66.43

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4170593

Name:
(+)-(S)-5-ethoxy-2-methyl-3-(p-tolylsulfinyl)cyclohexa-2,5-diene-1,4-dione

Mol. Formula:
C16H16O4S

M.W.:
304.37

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
66.43

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4164325

Name:
rac-5-methoxy-2-methyl-3-(p-tolylsulfinyl)cyclohexa-2,5-diene-1,4-dione

Mol. Formula:
C15H14O4S

M.W.:
290.34

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
66.43

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4160297

Name:
(+)-(S)-5-methoxy-2-methyl-3-(p-tolylsulfinyl)cyclohexa-2,5-diene-1,4-dione

Mol. Formula:
C15H14O4S

M.W.:
290.34