Compounds

ALA5267324

Name:
Vactosertib

Mol. Formula:
C22H18FN7

M.W.:
399.43

Type:
---

AlogP:
4.04

Polar Surface Area:
72.93

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5220468

Name:
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2,5-dimethoxyphenyShow More⌵

Mol. Formula:
C19H18N2O3S

M.W.:
354.43

6 activity values

5 unique targets

Type:
---

AlogP:
3.78

Polar Surface Area:
71.35

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5282597

Name:
N-(2-fluorobenzyl)-4-(1-methyl-1H-indazol-5-yl)-5-(6-methylpyridin-2-yl)-1HShow More⌵

Mol. Formula:
C24H21FN6

M.W.:
412.47

Type:
---

AlogP:
5.09

Polar Surface Area:
71.42

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA5282344

Name:
4-(1H-benzo[d][1,2,3]triazol-5-yl)-N-(2-fluorobenzyl)-5-(6-methylpyridin-2-Show More⌵

Mol. Formula:
C22H18FN7

M.W.:
399.43

Type:
---

AlogP:
4.47

Polar Surface Area:
95.17

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA5282246

Name:
N-(2-fluorobenzyl)-4-(3-methyl-1H-indazol-5-yl)-5-(6-methylpyridin-2-yl)-1HShow More⌵

Mol. Formula:
C24H21FN6

M.W.:
412.47

Type:
---

AlogP:
5.38

Polar Surface Area:
82.28

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5281232

Name:
4-(3-chloro-1H-indazol-5-yl)-N-(2-fluorobenzyl)-5-(6-methylpyridin-2-yl)-1HShow More⌵

Mol. Formula:
C23H18ClFN6

M.W.:
432.89

Type:
---

AlogP:
5.73

Polar Surface Area:
82.28

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5279947

Name:
N-(3,4-dichlorobenzyl)-4-(1-methyl-1H-indazol-5-yl)-5-(6-methylpyridin-2-ylShow More⌵

Mol. Formula:
C24H20Cl2N6

M.W.:
463.37

Type:
---

AlogP:
6.25

Polar Surface Area:
71.42

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5279279

Name:
N-[(3-fluorophenyl)methyl]-5-(6-methyl-2-pyridyl)-4-[1-(trideuteriomethyl)iShow More⌵

Mol. Formula:
C24H21FN6

M.W.:
415.49

Type:
---

AlogP:
5.09

Polar Surface Area:
71.42

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA5278659

Name:
N-(3-chloro-2-fluorobenzyl)-4-(1H-indazol-5-yl)-5-(6-methylpyridin-2-yl)-1HShow More⌵

Mol. Formula:
C23H18ClFN6

M.W.:
432.89

Type:
---

AlogP:
5.73

Polar Surface Area:
82.28

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5278109

Name:
4-(1-ethyl-1H-indazol-5-yl)-N-(3-fluorobenzyl)-5-(6-methylpyridin-2-yl)-1H-Show More⌵

Mol. Formula:
C25H23FN6

M.W.:
426.50

Type:
---

AlogP:
5.57

Polar Surface Area:
71.42

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA5277895

Name:
N-(4-chloro-2-fluorobenzyl)-4-(1-methyl-1H-indazol-5-yl)-5-(6-methylpyridinShow More⌵

Mol. Formula:
C24H20ClFN6

M.W.:
446.92

Type:
---

AlogP:
5.74

Polar Surface Area:
71.42

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5276258

Name:
N-(4-fluorobenzyl)-4-(1-methyl-1H-indazol-5-yl)-5-(6-methylpyridin-2-yl)-1HShow More⌵

Mol. Formula:
C24H21FN6

M.W.:
412.47

Type:
---

AlogP:
5.09

Polar Surface Area:
71.42

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA5275976

Name:
N-(4-chloro-2-fluorobenzyl)-4-(1H-indazol-5-yl)-5-(6-methylpyridin-2-yl)-1HShow More⌵

Mol. Formula:
C23H18ClFN6

M.W.:
432.89

Type:
---

AlogP:
5.73

Polar Surface Area:
82.28

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5275540

Name:
N-(2-fluorobenzyl)-4-(1H-indazol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazolShow More⌵

Mol. Formula:
C23H19FN6

M.W.:
398.45

Type:
---

AlogP:
5.07

Polar Surface Area:
82.28

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA5274746

Name:
N-(3,4-difluorobenzyl)-4-(1H-indazol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidShow More⌵

Mol. Formula:
C23H18F2N6

M.W.:
416.44

Type:
---

AlogP:
5.21

Polar Surface Area:
82.28

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA5273695

Name:
N-(4-chloro-3-fluorobenzyl)-4-(1-methyl-1H-indazol-5-yl)-5-(6-methylpyridinShow More⌵

Mol. Formula:
C24H20ClFN6

M.W.:
446.92

Type:
---

AlogP:
5.74

Polar Surface Area:
71.42

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5273412

Name:
N-(2,3-difluorobenzyl)-4-(1H-indazol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidShow More⌵

Mol. Formula:
C23H18F2N6

M.W.:
416.44

Type:
---

AlogP:
5.21

Polar Surface Area:
82.28

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA5290805

Name:
4-(1-(difluoromethyl)-1H-indazol-5-yl)-N-(3-fluorobenzyl)-5-(6-methylpyridiShow More⌵

Mol. Formula:
C24H19F3N6

M.W.:
448.45

Type:
---

AlogP:
5.94

Polar Surface Area:
71.42

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA5290105

Name:
N-(2-fluorobenzyl)-4-(1H-indol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2Show More⌵

Mol. Formula:
C24H20FN5

M.W.:
397.46

Type:
---

AlogP:
5.68

Polar Surface Area:
69.39

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5289384

Name:
N-(2-fluorobenzyl)-5-(6-methylpyridin-2-yl)-4-(3-nitro-1H-indazol-5-yl)-1H-Show More⌵

Mol. Formula:
C23H18FN7O2

M.W.:
443.44

Type:
---

AlogP:
4.98

Polar Surface Area:
125.42

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.25

DETAILS