Compounds

Type:
Small molecule

AlogP:
0.42

Polar Surface Area:
149.70

HBA:
11

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2287865

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-1,6-dimet
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Mol. Formula:
C14H17N7O5S

M.W.:
395.40

Type:
Small molecule

AlogP:
0.30

Polar Surface Area:
141.74

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2287862

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)imidazo[1,
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Mol. Formula:
C14H14N6O5S

M.W.:
378.37

Type:
Small molecule

AlogP:
0.65

Polar Surface Area:
136.81

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2287861

Name:
N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)-3-methyli
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Mol. Formula:
C15H16N6O5S

M.W.:
392.40

Type:
Small molecule

AlogP:
0.96

Polar Surface Area:
136.81

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2268513

Name:
N-benzyl-N-(4-methyl-6-(trifluoromethyl)-1,3,5-tri
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Mol. Formula:
C15H15F3N4O

M.W.:
324.31

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
58.98

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2271288

Name:
N-benzyl-N-(4-methyl-6-(trifluoromethyl)-1,3,5-tri
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Mol. Formula:
C14H13F3N4O

M.W.:
310.28

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
58.98

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2271287

Name:
N-benzyl-N-(4-methyl-6-(trifluoromethyl)-1,3,5-tri
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Mol. Formula:
C13H11F3N4O

M.W.:
296.25

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
58.98

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA2270232

Name:
N-(3-chlorobenzyl)-4-(difluoromethyl)-6-methyl-1,3
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Mol. Formula:
C12H11ClF2N4

M.W.:
284.70

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
50.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA2270231

Name:
N-(4-chlorobenzyl)-4-(difluoromethyl)-6-methyl-1,3
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Mol. Formula:
C12H11ClF2N4

M.W.:
284.70

15 activity values

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
50.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA2270230

Name:
N-(4-bromobenzyl)-4-(difluoromethyl)-6-methyl-1,3,
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Mol. Formula:
C12H11BrF2N4

M.W.:
329.15

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
50.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA2270229

Name:
N-benzyl-4-(difluoromethyl)-6-methyl-1,3,5-triazin
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Mol. Formula:
C12H12F2N4

M.W.:
250.25

18 activity values

11 unique targets

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
50.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA2270228

Name:
N-(4-chlorobenzyl)-4-(fluoromethyl)-6-methyl-1,3,5
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Mol. Formula:
C12H12ClFN4

M.W.:
266.71

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
50.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA2270227

Name:
N-(4-bromobenzyl)-4-(fluoromethyl)-6-methyl-1,3,5-
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Mol. Formula:
C12H12BrFN4

M.W.:
311.16

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
50.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA2270226

Name:
N-benzyl-4-(fluoromethyl)-6-methyl-1,3,5-triazin-2
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Mol. Formula:
C12H13FN4

M.W.:
232.26

17 activity values

11 unique targets

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
50.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA2270223

Name:
4-(difluoromethyl)-6-methyl-N-(4-nitrobenzyl)-1,3,
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Mol. Formula:
C12H11F2N5O2

M.W.:
295.25

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
93.84

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2270222

Name:
4-(difluoromethyl)-6-methyl-N-(4-methylbenzyl)-1,3
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Mol. Formula:
C13H14F2N4

M.W.:
264.28