Compounds

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
59.23

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3735905

Name:
3-(1-cyclopentyl-1H-benzo[d][1,2,3]triazol-5-yl)-5
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Mol. Formula:
C19H16FN5O

M.W.:
349.37

1 unique targets

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
69.63

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3736345

Name:
1-tert-butyl-5-(3-(4-fluorophenyl)-1H-1,2,4-triazo
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Mol. Formula:
C18H21FN6

M.W.:
340.41

22 activity values

11 unique targets

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
61.42

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3735821

Name:
(rac)-2-(1-tert-butyl-4,5,6,7-tetrahydro-1H-benzo[
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Mol. Formula:
C18H20FN5O

M.W.:
341.39

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
69.63

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3736161

Name:
3-(1-tert-butyl-4,5,6,7-tetrahydro-1H-benzo[d][1,2
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Mol. Formula:
C18H20FN5O

M.W.:
341.39

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
69.63

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3735340

Name:
4-(5-(1-tert-butyl-4,5,6,7-tetrahydro-1H-benzo[d][
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Mol. Formula:
C19H20N6O

M.W.:
348.41

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
93.42

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3736168

Name:
(rac)-4-(5-(1-tert-butyl-4,5,6,7-tetrahydro-1H-ben
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Mol. Formula:
C20H26N6O

M.W.:
366.47

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
72.87

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3736277

Name:
5-(1-tert-butyl-4,5,6,7-tetrahydro-1H-benzo[d][1,2
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Mol. Formula:
C19H22FN5O

M.W.:
355.42

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
69.63

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3736066

Name:
(rac)-5-(1-tert-butyl-4,5,6,7-tetrahydro-1H-benzo[
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Mol. Formula:
C18H27N5O

M.W.:
329.45

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
69.63

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3736079

Name:
(rac)-5-(1-tert-butyl-4,5,6,7-tetrahydro-1H-benzo[
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Mol. Formula:
C16H25N5O

M.W.:
303.41

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
69.63

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3735297

Name:
(rac)-4-(5-(1-tert-butyl-4,5,6,7-tetrahydro-1H-ben
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Mol. Formula:
C16H24N6O2

M.W.:
332.41

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
82.10

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3736163

Name:
(rac)-5-(1-tert-butyl-4,5,6,7-tetrahydro-1H-benzo[
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Mol. Formula:
C18H22N6O

M.W.:
338.42

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
82.52

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3735720

Name:
2-(5-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-4,5
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Mol. Formula:
C18H17FN6O

M.W.:
352.37

21 activity values

10 unique targets

Type:
Small molecule

AlogP:
3.00

Polar Surface Area:
93.42

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3694793

Name:
US8796295, Table 2: Compound: 15

Mol. Formula:
C15H10BrFN4O2S

M.W.:
409.24

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
77.00

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3694792

Name:
US8796295, Table 2: Compound: 14

Mol. Formula:
C16H12FN5O2

M.W.:
325.30

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
89.89

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3694791

Name:
US8796295, Table 2: Compound: 11

Mol. Formula:
C17H13ClFN5O

M.W.:
357.78

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
71.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3694789

Name:
US8796295, Table 2: Compound: 9

Mol. Formula:
C16H14FN5OS

M.W.:
343.39

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
71.01

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3702467

Name:
US8853203, 99k

Mol. Formula:
C21H21FN4O2

M.W.:
380.42

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
59.72

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3702466

Name:
US8853203, 99j

Mol. Formula:
C22H23FN4O2

M.W.:
394.45

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
59.72

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3702465

Name:
US8853203, 99i

Mol. Formula:
C21H21FN4O2

M.W.:
380.42