Compounds

Type:
Small molecule

AlogP:
0.53

Polar Surface Area:
117.22

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4102044

Name:
2-Fluoro-3-[3-(pyridin-3-yloxy)azetidin-1-yl]benzyl-N-carbamimidoylcarbamatShow More⌵

Mol. Formula:
C38H42F2N10O12

M.W.:
868.81

Type:
Small molecule

AlogP:
1.61

Polar Surface Area:
113.56

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4098023

Name:
3-[4-(Pyridin-3-yl)piperazin-1-yl]benzyl-N-carbamimidoylcarbamate trihydrocShow More⌵

Mol. Formula:
C18H25Cl3N6O2

M.W.:
463.80

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
107.57

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4097484

Name:
[2-chloro-3-(2-morpholinopyrimidin-5-yl)phenyl]methyl N-carbamimidoylcarbamShow More⌵

Mol. Formula:
C17H21Cl3N6O3

M.W.:
463.75

Type:
Small molecule

AlogP:
1.75

Polar Surface Area:
126.45

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4095865

Name:
[4-fluoro-3-(2-morpholinopyrimidin-5-yl)phenyl]methyl-N-carbamimidoylcarbamShow More⌵

Mol. Formula:
C17H21Cl2FN6O3

M.W.:
447.30

Type:
Small molecule

AlogP:
1.24

Polar Surface Area:
126.45

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4095186

Name:
2-Fluoro-3-[4-(pyridin-3-yloxy)piperidin-1-yl]benzyl-N-carbamimidoylcarbamaShow More⌵

Mol. Formula:
C23H28FN5O9

M.W.:
537.50

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
113.56

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4094310

Name:
2-Fluoro-3-{3-[(6-methylpyridin-3-yl)oxy]azetidin-1-yl}benzyl-N-carbamimidoShow More⌵

Mol. Formula:
C22H26FN5O9

M.W.:
523.47

35 activity values

12 unique targets

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
113.56

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4093809

Name:
3-Carbamimidoyl-1-methyl-1-{3-[2-(morpholin-4-yl)pyrimidin-5-yl]benzyl}ureaShow More⌵

Mol. Formula:
C22H29N7O8

M.W.:
519.52

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
120.46

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4088140

Name:
N-(4-{2-[2-(Morpholin-4-yl)pyrimidin-5-yl]ethyl}phenyl)guanidine dihydrochlShow More⌵

Mol. Formula:
C17H24Cl2N6O

M.W.:
399.33

Type:
Small molecule

AlogP:
1.40

Polar Surface Area:
100.15

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4087881

Name:
3-[4-(Pyridin-4-yl)piperazin-1-yl]benzyl-N-carbamimidoylcarbamate trihydrocShow More⌵

Mol. Formula:
C18H25Cl3N6O2

M.W.:
463.80

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
107.57

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4086699

Name:
N-Methyl-N-({6-[4-(morpholin-4-yl)phenyl]pyridin-2-yl}methyl)glycinamide diShow More⌵

Mol. Formula:
C19H26Cl2N4O2

M.W.:
413.35

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
71.69

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4083367

Name:
N-[2-(3-{2-[2-(Morpholin-4-yl)pyrimidin-5-yl]ethyl}phenyl)ethyl]guanidine dShow More⌵

Mol. Formula:
C19H28Cl2N6O

M.W.:
427.38

Type:
Small molecule

AlogP:
1.12

Polar Surface Area:
100.15

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4082470

Name:
[2-fluoro-3-(4-methyl-2-morpholino-pyrimidin-5-yl)phenyl]methyl N-carbamimiShow More⌵

Mol. Formula:
C22H27FN6O9

M.W.:
538.49

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
126.45

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4079999

Name:
3-[4-(Pyridin-2-yl)piperazin-1-yl]benzyl-N-carbamimidoylcarbamate trihydrocShow More⌵

Mol. Formula:
C18H25Cl3N6O2

M.W.:
463.80

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
107.57

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4077779

Name:
2-Fluoro-3-{3-[(2-methylpyridin-3-yl)oxy]azetidin-1-yl}benzyl-N-carbamimidoShow More⌵

Mol. Formula:
C22H26FN5O9

M.W.:
523.47

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
113.56

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4077021

Name:
[2-fluoro-3-(2-morpholinopyrimidin-5-yl)phenyl]methyl-N-carbamimidoylcarbamShow More⌵

Mol. Formula:
C17H20ClFN6O3

M.W.:
410.84

Type:
Small molecule

AlogP:
1.24

Polar Surface Area:
126.45

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4076616

Name:
2,4-Difluoro-3-[2-(morpholin-4-yl)pyrimidin-5-yl]benzylcarbamimidoylcarbamaShow More⌵

Mol. Formula:
C38H42F4N12O12

M.W.:
934.82

Type:
Small molecule

AlogP:
1.38

Polar Surface Area:
126.45

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4076388

Name:
N-Methyl-N-{3-[2-(piperidin-1-yl)pyrimidin-5-yl]benzyl}glycinamide dihydrocShow More⌵

Mol. Formula:
C19H27Cl2N5O

M.W.:
412.37

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
75.35

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA4071187

Name:
N-Carbamimidoyl-2-(3-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]ethyl}phenyl)acetShow More⌵

Mol. Formula:
C42H54N12O10

M.W.:
886.97

Type:
Small molecule

AlogP:
0.65

Polar Surface Area:
117.22

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4068948

Name:
2-Fluoro-3-[4-(pyridin-3-yl)piperazin-1-yl]benzyl-N-carbamimidoylcarbamate Show More⌵

Mol. Formula:
C22H27FN6O8

M.W.:
522.49