Compounds

Type:
Small molecule

AlogP:
5.43

Polar Surface Area:
72.78

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2322376

Name:
4-(1-(3-(3H-imidazo[4,5-c]pyridin-2-yl)-4-methylbenzoyl)piperidin-4-yl)benzShow More⌵

Mol. Formula:
C26H23N5O

M.W.:
421.50

Type:
Small molecule

AlogP:
4.82

Polar Surface Area:
85.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2322369

Name:
4-(1-(2,4-dimethyl-5-(6-(piperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl)benzShow More⌵

Mol. Formula:
C31H33N7O

M.W.:
519.65

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
100.94

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2322366

Name:
4-(1-(3-(6-(3-hydroxyazetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl)-4-methylShow More⌵

Mol. Formula:
C29H28N6O2

M.W.:
492.58

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
109.14

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2322365

Name:
4-(1-(5-(4-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoShow More⌵

Mol. Formula:
C30H30N6O

M.W.:
490.61

Type:
Small molecule

AlogP:
5.34

Polar Surface Area:
88.91

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2322362

Name:
4-(1-(2,4-dimethyl-5-(6-(methylsulfonyl)-3H-imidazo[4,5-c]pyridin-2-yl)benzShow More⌵

Mol. Formula:
C28H27N5O3S

M.W.:
513.62

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
119.81

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2322358

Name:
5-(4-(4-cyanophenyl)piperidine-1-carbonyl)-2-methyl-N-(6-(pyrrolidin-1-yl)pShow More⌵

Mol. Formula:
C30H31N5O2

M.W.:
493.61

Type:
Small molecule

AlogP:
5.13

Polar Surface Area:
89.33

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2322357

Name:
N-(5-(4-(4-cyanophenyl)piperidine-1-carbonyl)-2-methylphenyl)-6-(pyrrolidinShow More⌵

Mol. Formula:
C30H31N5O2

M.W.:
493.61

Type:
Small molecule

AlogP:
5.13

Polar Surface Area:
89.33

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA478136

Name:
trans-3-Undecyl-1-oxo-isochroman-4-carboxylic acid

Mol. Formula:
C21H30O4

M.W.:
346.47

3 activity values

Type:
Small molecule

AlogP:
5.31

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA518275

Name:
trans-3-Decyl-1-oxo-isochroman-4-carboxylic acid

Mol. Formula:
C20H28O4

M.W.:
332.44

Type:
Small molecule

AlogP:
4.92

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA478502

Name:
trans-3-Nonyl-1-oxo-isochroman-4-carboxylic acid

Mol. Formula:
C19H26O4

M.W.:
318.41

Type:
Small molecule

AlogP:
4.53

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA478313

Name:
trans-3-Octyl-1-oxo-isochroman-4-carboxylic acid

Mol. Formula:
C18H24O4

M.W.:
304.39

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA479104

Name:
trans-3-Heptyl-1-oxo-isochroman-4-carboxylic acid

Mol. Formula:
C17H22O4

M.W.:
290.36

Type:
Small molecule

AlogP:
3.75

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA446529

Name:
trans-3-Hexyl-1-oxo-isochroman-4-carboxylic acid

Mol. Formula:
C16H20O4

M.W.:
276.33

Type:
Small molecule

AlogP:
3.36

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA479103

Name:
trans-4,4-Dimethyl-2-nonyl-5-oxo-tetrahydrofuran-3-carboxylic acid

Mol. Formula:
C16H28O4

M.W.:
284.40

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA452126

Name:
trans-4,4-Dimethyl-2-octyl-5-oxo-tetrahydrofuran-3-carboxylic acid

Mol. Formula:
C15H26O4

M.W.:
270.37

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA517501

Name:
trans-4-Isopropylidene-2-undecyl-5-oxo-tetrahydrofuran-3-carboxylic acid

Mol. Formula:
C19H32O4

M.W.:
324.46

3 activity values

Type:
Small molecule

AlogP:
4.87

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA476665

Name:
trans-4-Isopropylidene-2-decyl-5-oxo-tetrahydro-furan-3-carboxylic acid

Mol. Formula:
C18H30O4

M.W.:
310.43

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA477462

Name:
2-Undecyl-4-methylene-5-oxo-tetrahydro-thiophene-3-carboxylic acid

Mol. Formula:
C17H28O3S

M.W.:
312.48

Type:
Small molecule

AlogP:
4.81

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA478276

Name:
2-Decyl-4-methylene-5-oxo-tetrahydro-thiophene-3-carboxylic acid

Mol. Formula:
C16H26O3S

M.W.:
298.45