Compounds

Type:
Unknown

AlogP:
3.28

Polar Surface Area:
138.07

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4554294

Name:
methyl (4,6-diamino-2-(1-((3-fluorothiophen-2-yl)methyl)-1H-pyrazolo[3,4-b]Show More⌵

Mol. Formula:
C19H19FN8O2S

M.W.:
442.48

7 activity values

Type:
Unknown

AlogP:
2.89

Polar Surface Area:
138.07

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4435675

Name:
methyl (4,6-diamino-2-(1-((3-fluorothiophen-2-yl)methyl)-1H-pyrazolo[3,4-b]Show More⌵

Mol. Formula:
C18H17FN8O2S

M.W.:
428.45

33 activity values

Type:
Unknown

AlogP:
2.50

Polar Surface Area:
138.07

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4280743

Name:
3-(2-aminoethylamino)-1-methyl-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-diShow More⌵

Mol. Formula:
C16H19ClN4O2

M.W.:
334.81

9 activity values

Type:
Small molecule

AlogP:
0.44

Polar Surface Area:
80.36

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3752212

Name:
2-acetamido-3-((5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl)methylthio)propaShow More⌵

Mol. Formula:
C13H19N3O4S

M.W.:
313.38

Type:
Small molecule

AlogP:
0.41

Polar Surface Area:
112.41

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3753768

Name:
2-amino-3-(((5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl)methyl)thio)propanoShow More⌵

Mol. Formula:
C11H17N3O3S

M.W.:
271.34

Type:
Small molecule

AlogP:
0.23

Polar Surface Area:
109.33

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3752942

Name:
3,6-dimethyl-5-hydroxymethylpyrazin-2-methyl-beta-D-glucuronide

Mol. Formula:
C14H20N2O8

M.W.:
344.32

Type:
Small molecule

AlogP:
-2.01

Polar Surface Area:
162.46

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3752459

Name:
3,6-dimethyl-5-hydroxymethylpyrazine-2-carboxylic acid

Mol. Formula:
C8H10N2O3

M.W.:
182.18

Type:
Small molecule

AlogP:
0.28

Polar Surface Area:
83.31

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3753625

Name:
2,5-Dihydroxymethyl-3,6-dimethylpyrazine

Mol. Formula:
C8H12N2O2

M.W.:
168.20

19 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.08

Polar Surface Area:
66.24

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3609825

Name:
(1S,2R,4R)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)ethyl)-6Show More⌵

Mol. Formula:
C31H42FN3O3

M.W.:
523.69

Type:
Small molecule

AlogP:
6.43

Polar Surface Area:
67.45

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3609824

Name:
(1S,2S,4R)-2-(2-((3-(1H-Benzo[d]imidazol-2-yl)propyl)(methyl)amino)ethyl)-4Show More⌵

Mol. Formula:
C33H46FN3O3

M.W.:
551.75

Type:
Small molecule

AlogP:
7.00

Polar Surface Area:
67.45

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3609822

Name:
(1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)ethyl)-6-flShow More⌵

Mol. Formula:
C30H40FN3O2

M.W.:
493.67

Type:
Small molecule

AlogP:
6.28

Polar Surface Area:
58.22

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3609821

Name:
rac-(5S*,6S*,8S*)-6-(2-((3-(1H-Benzo[d]imidazol-2-yl)propyl)(methyl)amino)eShow More⌵

Mol. Formula:
C27H35N5O2

M.W.:
461.61

Type:
Small molecule

AlogP:
4.61

Polar Surface Area:
84.00

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3609820

Name:
rac-(1R*,2R*,4R*)-3-(1H-Benzo[d]imidazol-2-yl)-N-(2-(2-methoxy-1,2,3,4-tetrShow More⌵

Mol. Formula:
C26H33N3O

M.W.:
403.57

Type:
Small molecule

AlogP:
5.27

Polar Surface Area:
41.15

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3609818

Name:
Isobutyric acid (1R,8R,12R)-12-(2-{[3-(1H-benzoimidazol-2-yl)-propyl]-methyShow More⌵

Mol. Formula:
C30H39N3O2

M.W.:
473.66

Type:
Small molecule

AlogP:
6.21

Polar Surface Area:
58.22

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3609817

Name:
Isobutyric acid (1R,8R,9R)-9-(2-{[3-(1H-benzoimidazol-2-yl)-propyl]-methyl-Show More⌵

Mol. Formula:
C29H37N3O2

M.W.:
459.63

Type:
Small molecule

AlogP:
5.82

Polar Surface Area:
58.22

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3608947

Name:
rac-Isobutyric acid (1R*,8R*,12R*)-12-(2-{[3-(1H-benzoimidazol-2-yl)-propylShow More⌵

Mol. Formula:
C30H39N3O2

M.W.:
473.66

6 activity values

Type:
Small molecule

AlogP:
6.21

Polar Surface Area:
58.22

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3608946

Name:
rac-Cyclopropanecarboxylic acid (1R*,8R*,9R*)-9-(2-{[3-(1H-benzoimidazol-2-Show More⌵

Mol. Formula:
C29H35N3O2

M.W.:
457.62

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
58.22

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3608945

Name:
rac-Isobutyric acid (1R*,8R*,9R*)-9-(2-{[3-(1H-benzoimidazol-2-yl)-propyl]-Show More⌵

Mol. Formula:
C29H37N3O2

M.W.:
459.63

6 activity values

Type:
Small molecule

AlogP:
5.82

Polar Surface Area:
58.22

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3608944

Name:
rac-Methoxy-acetic acid (1R*,8R*,9R*)-9-(2-{[3-(1H-benzoimidazol-2-yl)-propShow More⌵

Mol. Formula:
C28H35N3O3

M.W.:
461.61