Compounds

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
106.07

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2180569

Name:
trans-8-((4-Aminocyclohexyl)amino)-5-bromo-N-(3-(trifluoromethyl)benzyl)-1,Show More⌵

Mol. Formula:
C23H23BrF3N5O

M.W.:
522.37

Type:
Small molecule

AlogP:
5.02

Polar Surface Area:
92.93

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2180566

Name:
trans-8-(4-Aminocyclohexylamino)-5-bromo-N-(4-phenoxybenzyl)-1,6-naphthyridShow More⌵

Mol. Formula:
C28H28BrN5O2

M.W.:
546.47

Type:
Small molecule

AlogP:
5.80

Polar Surface Area:
102.16

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2180564

Name:
trans-8-(4-Aminocyclohexylamino)-N-(4-(dimethylamino)-benzyl)-5-bromo-1,6-nShow More⌵

Mol. Formula:
C24H29BrN6O

M.W.:
497.44

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
96.17

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2180563

Name:
trans-8-((4-Aminocyclohexyl)amino)-5-bromo-N-((S)-1-(4-fluorophenyl)ethyl)-Show More⌵

Mol. Formula:
C23H25BrFN5O

M.W.:
486.39

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
92.93

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2180248

Name:
trans-Methyl 8-((4-Aminocyclohexyl)amino)-5-bromo-1,6-naphthyridine-7-carboShow More⌵

Mol. Formula:
C16H19BrN4O2

M.W.:
379.26

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
90.13

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2180247

Name:
trans-8-((4-Aminocyclohexyl)amino)-5-bromo-N-cyclohexyl-1,6-naphthyridine-7Show More⌵

Mol. Formula:
C21H28BrN5O

M.W.:
446.39

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
92.93

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2180244

Name:
trans-8-(4-Aminocyclohexylamino)-5-bromo-N-(pyridin-2-ylmethyl)-1,6-naphthyShow More⌵

Mol. Formula:
C21H23BrN6O

M.W.:
455.36

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
105.82

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2180243

Name:
trans-8-(4-Aminocyclohexylamino)-5-bromo-N-(thiophen-2-ylmethyl)-1,6-naphthShow More⌵

Mol. Formula:
C20H22BrN5OS

M.W.:
460.40

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
92.93

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA212225

Name:
3-((5-(5-chloro-4-hydroxy-2-methoxybenzylidene)-3-methyl-4-oxothiazolidin-2Show More⌵

Mol. Formula:
C19H15ClN2O5S

M.W.:
418.86

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
99.43

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA425782

Name:
4-((5-(5-bromo-2,4-dimethoxybenzylidene)-3-methyl-4-oxothiazolidin-2-ylidenShow More⌵

Mol. Formula:
C20H17BrN2O5S

M.W.:
477.34

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
88.43

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA213945

Name:
2-(4-aminobenzamido)benzo[d]thiazole-6-carboxylic acid

Mol. Formula:
C15H11N3O3S

M.W.:
313.34

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
105.31

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA377466

Name:
2-(4-(2-amino-4-hydroxy-8-oxo-6H-pyrrolo[3,4-g]pteridin-7(8H)-yl)benzamido)Show More⌵

Mol. Formula:
C20H17N7O7

M.W.:
467.40

Type:
Small molecule

AlogP:
-0.08

Polar Surface Area:
221.82

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA209381

Name:
4-[{2-[2-(acetylamino)-4-hydroxypteridin-6-yl]ethyl}(methyl)amino]benzoic aShow More⌵

Mol. Formula:
C18H18N6O4

M.W.:
382.38

Type:
Small molecule

AlogP:
1.46

Polar Surface Area:
141.43

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA378729

Name:
2-{5-[3-methyl-5-oxo-1-(4-sulfamoyl-phenyl)-1,5-dihydro-pyrazol-(4Z)-ylidenShow More⌵

Mol. Formula:
C22H17N3O6S

M.W.:
451.46

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
143.27

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA213897

Name:
5-(5-((2-amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)mShow More⌵

Mol. Formula:
C24H15ClN4O3

M.W.:
442.86

Type:
Small molecule

AlogP:
5.31

Polar Surface Area:
136.93

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA213896

Name:
{2-ethoxy-4-[(4-phenylamino-6-piperidin-1-yl-[1,3,5]triazin-2-yl)-hydrazonoShow More⌵

Mol. Formula:
C25H29N7O4

M.W.:
491.55

19 activity values

14 unique targets

Type:
Small molecule

AlogP:
3.91

Polar Surface Area:
134.09

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA209101

Name:
7-(4-(4-acetamidophenylsulfonyl)piperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-Show More⌵

Mol. Formula:
C24H25FN4O6S

M.W.:
516.55

39 activity values

28 unique targets

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
129.02

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA209055

Name:
(4-{[4-(4-fluoro-phenylamino)-6-piperidin-1-yl-[1,3,5]triazin-2-yl]-hydrazoShow More⌵

Mol. Formula:
C24H26FN7O4

M.W.:
495.52

Type:
Small molecule

AlogP:
3.66

Polar Surface Area:
134.09

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA209327

Name:
4-{5-[(4,6-bis-phenylamino-[1,3,5]triazin-2-yl)-hydrazonomethyl]-furan-2-ylShow More⌵

Mol. Formula:
C27H21N7O3

M.W.:
491.51

6 activity values