Compounds

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
159.96

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4093249

Name:
N-cyclohexyl-2-(4-(3-methyl-4-nitro-1-phenyl-1H-py
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Mol. Formula:
C30H28N6O4

M.W.:
536.59

Type:
Small molecule

AlogP:
6.49

Polar Surface Area:
127.97

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4090789

Name:
2-(4-(3-methyl-4-nitro-1-phenyl-1H-pyrazol-5-yloxy
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Mol. Formula:
C24H18N6O4

M.W.:
454.45

Type:
Small molecule

AlogP:
4.52

Polar Surface Area:
141.96

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4085496

Name:
N-isopropyl-2-(4-(3-methyl-4-nitro-1-phenyl-1H-pyr
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Mol. Formula:
C27H24N6O4

M.W.:
496.53

24 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.56

Polar Surface Area:
127.97

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3985771

Name:
2-{4-[(3-Bromo-4,5-dimethoxy-phenyl)-hydroxy-methy
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Mol. Formula:
C23H20BrN3O4

M.W.:
482.33

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
110.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3985497

Name:
2-[4-(Methoxy-phenyl-methyl)-phenyl]-1H-benzoimida
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Mol. Formula:
C22H19N3O2

M.W.:
357.41

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
81.00

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3985469

Name:
4-[4-(5-Carbamoyl-1H-benzoimidazol-2-yl)-phenoxyme
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Mol. Formula:
C25H30N4O4

M.W.:
450.54

Type:
Small molecule

AlogP:
4.35

Polar Surface Area:
110.54

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4072515

Name:
N-benzyl-2-(4-(3-methyl-4-nitro-1-phenyl-1H-pyrazo
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Mol. Formula:
C31H24N6O4

M.W.:
544.57

14 activity values

5 unique targets

Type:
Small molecule

AlogP:
6.35

Polar Surface Area:
127.97

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4063921

Name:
N-Methyl-2-(4-(3-methyl-4-nitro-1-phenyl-1H-pyrazo
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Mol. Formula:
C25H20N6O4

M.W.:
468.47

Type:
Small molecule

AlogP:
4.78

Polar Surface Area:
127.97

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4062848

Name:
2-(4-(1-(4-cyanophenyl)-3-methyl-4-nitro-1H-pyrazo
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Mol. Formula:
C25H17N7O4

M.W.:
479.46

13 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
165.75

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4083002

Name:
2-(4-(3-methyl-4-nitro-1-phenyl-1H-pyrazol-5-yloxy
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Mol. Formula:
C24H17N5O5

M.W.:
455.43

24 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
136.17

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4076911

Name:
2-(4-(3-methyl-4-nitro-1-phenyl-1H-pyrazol-5-yloxy
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Mol. Formula:
C23H16N6O5

M.W.:
456.42

11 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.33

Polar Surface Area:
142.01

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3983794

Name:
2-[4-(4-Chloro-benzoyl)-phenyl]-1H-benzoimidazole-
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Mol. Formula:
C20H14ClN3O3S

M.W.:
411.87

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
105.91

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3983526

Name:
2-[4-(2-Methyl-benzylsulfamoyl)-phenyl]-1H-benzoim
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Mol. Formula:
C22H20N4O3S

M.W.:
420.49

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
117.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3982891

Name:
2-[4-(Hydroxy-phenyl-methyl)-phenyl]-1H-benzoimida
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Mol. Formula:
C21H17N3O2

M.W.:
343.39

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
92.00

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3982809

Name:
2-[4-(4-chloro-phenoxy)-phenyl]-1H-benzoimidazole-
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Mol. Formula:
C21H16ClN3O2

M.W.:
377.83

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
67.01

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3982788

Name:
2-[4-(3-(N,N-dimethyl)amino-phenoxy)-phenyl]-1H-be
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Mol. Formula:
C22H20N4O2

M.W.:
372.43

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
84.24

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3982061

Name:
2-{4-[(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-hydroxy-
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Mol. Formula:
C23H19N3O4

M.W.:
401.42

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
110.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3981163

Name:
2-[3-chloro-4-(3,4-dimethoxy-phenoxy)-phenyl]-1H-b
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Mol. Formula:
C22H18ClN3O4

M.W.:
423.86