Compounds

Type:
Unknown

AlogP:
4.60

Polar Surface Area:
50.70

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4177437

Name:
2-(4-(3-methyl-1-phenyl-4-((2-phenylhydrazono)methyl)-1H-pyrazol-5-yloxy)phShow More⌵

Mol. Formula:
C31H25N7O2

M.W.:
527.59

Type:
Small molecule

AlogP:
6.06

Polar Surface Area:
123.21

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4176212

Name:
2-(4-(4-((2-(4-nitrophenyl)hydrazono)methyl)-3-methyl-1-phenyl-1H-pyrazol-5Show More⌵

Mol. Formula:
C31H23N7O5

M.W.:
573.57

Type:
Small molecule

AlogP:
6.57

Polar Surface Area:
160.56

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4175894

Name:
2-(4-(5-cyano-6-phenyl-2-thioxo-1,2-dihydropyrimidin-4-yloxy)phenyl)-1H-benShow More⌵

Mol. Formula:
C25H16N6O2S

M.W.:
464.51

Type:
Small molecule

AlogP:
4.74

Polar Surface Area:
130.57

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4172486

Name:
2-(4-(6-(4-chlorophenyl)-5-cyano-2-thioxo-1,2-dihydropyrimidin-4-yloxy)phenShow More⌵

Mol. Formula:
C25H15ClN6O2S

M.W.:
498.96

Type:
Small molecule

AlogP:
5.39

Polar Surface Area:
130.57

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4171617

Name:
2-(4-(6-(4-chlorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethylthio)pyrimidin-4-yltShow More⌵

Mol. Formula:
C29H21ClN6O3S2

M.W.:
601.11

Type:
Small molecule

AlogP:
6.12

Polar Surface Area:
147.64

HBA:
9

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4170989

Name:
2-(4-(6-(4-chlorophenyl)-5-cyano-2-thioxo-1,2-dihydropyrimidin-4-ylthio)pheShow More⌵

Mol. Formula:
C25H15ClN6OS2

M.W.:
515.02

Type:
Small molecule

AlogP:
5.75

Polar Surface Area:
121.34

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4168692

Name:
2-(4-(5-cyano-6-(4-methoxyphenyl)-2-thioxo-1,2-dihydropyrimidin-4-ylamino)pShow More⌵

Mol. Formula:
C26H18N6O3S

M.W.:
494.54

Type:
Small molecule

AlogP:
5.67

Polar Surface Area:
139.71

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4167715

Name:
2-(4-(5-cyano-6-phenyl-2-thioxo-1,2-dihydropyrimidin-4-yloxy)phenyl)-1H-benShow More⌵

Mol. Formula:
C25H15N5O3S

M.W.:
465.49

Type:
Small molecule

AlogP:
5.34

Polar Surface Area:
124.78

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4167099

Name:
2-(4-(3-methyl-4-((2-(4-nitrophenyl)hydrazono)methyl)-1-phenyl-1H-pyrazol-5Show More⌵

Mol. Formula:
C30H22N8O5

M.W.:
574.56

Type:
Small molecule

AlogP:
6.78

Polar Surface Area:
166.40

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4165737

Name:
2-(4-(4-((2-carbamoylhydrazono)methyl)-3-methyl-1-phenyl-1H-pyrazol-5-yloxyShow More⌵

Mol. Formula:
C26H21N7O4

M.W.:
495.50

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
160.51

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4165600

Name:
2-(4-(4-((2-(4-methoxyphenyl)hydrazono)methyl)-3-methyl-1-phenyl-1H-pyrazolShow More⌵

Mol. Formula:
C32H26N6O4

M.W.:
558.60

7 activity values

Type:
Small molecule

AlogP:
6.67

Polar Surface Area:
126.65

HBA:
8

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4165274

Name:
2-(4-(6-(4-chlorophenyl)-5-cyano-2-thioxo-1,2-dihydropyrimidin-4-yloxy)phenShow More⌵

Mol. Formula:
C25H14ClN5O3S

M.W.:
499.94

Type:
Small molecule

AlogP:
5.99

Polar Surface Area:
124.78

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4164161

Name:
2-(4-(5-cyano-6-(4-nitrophenyl)-2-thioxo-1,2-dihydropyrimidin-4-ylamino)pheShow More⌵

Mol. Formula:
C25H15N7O4S

M.W.:
509.51

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
173.62

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4162573

Name:
2-(4-(4-((2-(4-methoxyphenyl)hydrazono)methyl)-3-methyl-1-phenyl-1H-pyrazolShow More⌵

Mol. Formula:
C31H25N7O4

M.W.:
559.59

Type:
Small molecule

AlogP:
6.88

Polar Surface Area:
132.49

HBA:
9

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4161839

Name:
2-(4-(5-cyano-2-(2-ethoxy-2-oxoethylthio)-6-(4-fluorophenyl)pyrimidin-4-yloShow More⌵

Mol. Formula:
C29H21FN6O4S

M.W.:
568.59

21 activity values

Type:
Small molecule

AlogP:
5.24

Polar Surface Area:
156.87

HBA:
9

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4160772

Name:
2-(4-(5-cyano-6-(4-methoxyphenyl)-2-thioxo-1,2-dihydropyrimidin-4-ylthio)phShow More⌵

Mol. Formula:
C26H18N6O2S2

M.W.:
510.60

Type:
Small molecule

AlogP:
5.11

Polar Surface Area:
130.57

HBA:
8

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4160383

Name:
2-(4-(5-cyano-2-thioxo-6-p-tolyl-1,2-dihydropyrimidin-4-ylthio)phenyl)-1H-bShow More⌵

Mol. Formula:
C26H18N6OS2

M.W.:
494.61

Type:
Small molecule

AlogP:
5.41

Polar Surface Area:
121.34

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4159805

Name:
2-(4-(5-cyano-2-(2-ethoxy-2-oxoethylthio)-6-(4-fluorophenyl)pyrimidin-4-yloShow More⌵

Mol. Formula:
C29H20FN5O5S

M.W.:
569.57

15 activity values