Compounds

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
79.01

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2286233

Name:
Ethyl 1-{5-[4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-yl]Show More⌵

Mol. Formula:
C15H13F3N4O3S2

M.W.:
418.42

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
79.01

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2286225

Name:
S-6-chloro-5-[4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-yShow More⌵

Mol. Formula:
C14H11ClF2N4O3S2

M.W.:
420.85

7 activity values

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
79.01

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2286224

Name:
S-6-chloro-5-[4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-yShow More⌵

Mol. Formula:
C13H9ClF2N4O3S2

M.W.:
406.82

7 activity values

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
79.01

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2286219

Name:
2-[5-(4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-yl)-6-fluShow More⌵

Mol. Formula:
C13H9F3N4O3S2

M.W.:
390.37

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
90.01

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2286217

Name:
3-{5-[4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-yl]-6-fluShow More⌵

Mol. Formula:
C14H11F3N4O3S2

M.W.:
404.40

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
90.01

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2286214

Name:
2-[6-chloro-5-(4-difluoromethyl-3-methyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-Show More⌵

Mol. Formula:
C13H9ClF2N4O3S2

M.W.:
406.82

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
90.01

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2271289

Name:
N-benzyl-N-(4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl)butyramide

Mol. Formula:
C16H17F3N4O

M.W.:
338.33

14 activity values

10 unique targets

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
58.98

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA2271086

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(methylthio)imidazo[1,2-a]pyridiShow More⌵

Mol. Formula:
C15H16N6O5S2

M.W.:
424.46

Type:
Small molecule

AlogP:
1.37

Polar Surface Area:
136.81

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA2271085

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(methylsulfinyl)imidazo[1,2-a]pyShow More⌵

Mol. Formula:
C15H16N6O6S2

M.W.:
440.46

Type:
Small molecule

AlogP:
0.39

Polar Surface Area:
159.87

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2271084

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(methylsulfonyl)imidazo[1,2-a]pyShow More⌵

Mol. Formula:
C15H16N6O7S2

M.W.:
456.46

Type:
Small molecule

AlogP:
0.06

Polar Surface Area:
170.95

HBA:
11

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2271083

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(ethylthio)imidazo[1,2-a]pyridinShow More⌵

Mol. Formula:
C16H18N6O5S2

M.W.:
438.49

Type:
Small molecule

AlogP:
1.76

Polar Surface Area:
136.81

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2271082

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(ethylsulfinyl)imidazo[1,2-a]pyrShow More⌵

Mol. Formula:
C16H18N6O6S2

M.W.:
454.49

Type:
Small molecule

AlogP:
0.78

Polar Surface Area:
159.87

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2271081

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(propylthio)imidazo[1,2-a]pyridiShow More⌵

Mol. Formula:
C17H20N6O5S2

M.W.:
452.52

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
136.81

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2271080

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(propylsulfinyl)imidazo[1,2-a]pyShow More⌵

Mol. Formula:
C17H20N6O6S2

M.W.:
468.52

Type:
Small molecule

AlogP:
1.17

Polar Surface Area:
159.87

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2271079

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(propylsulfonyl)imidazo[1,2-a]pyShow More⌵

Mol. Formula:
C17H20N6O7S2

M.W.:
484.52

Type:
Small molecule

AlogP:
0.84

Polar Surface Area:
170.95

HBA:
11

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2271078

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(isopropylthio)imidazo[1,2-a]pyrShow More⌵

Mol. Formula:
C17H20N6O5S2

M.W.:
452.52

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
136.81

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2271077

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(isopropylsulfinyl)imidazo[1,2-aShow More⌵

Mol. Formula:
C17H20N6O6S2

M.W.:
468.52

Type:
Small molecule

AlogP:
1.17

Polar Surface Area:
159.87

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2271076

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-2-(isopropylsulfonyl)imidazo[1,2-aShow More⌵

Mol. Formula:
C17H20N6O7S2

M.W.:
484.52