Compounds

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
78.45

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4097067

Name:
6-(4-Hydroxyphenyl)-2-(4-(morpholinomethyl)benzami
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Mol. Formula:
C27H29N3O4S

M.W.:
491.61

Type:
Small molecule

AlogP:
3.91

Polar Surface Area:
104.89

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4096148

Name:
2-(4-(Morpholinomethyl)benzamido)-4,5,6,7-tetrahyd
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Mol. Formula:
C21H25N3O3S

M.W.:
399.52

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
84.66

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4100240

Name:
2-(4-((1,1-Dioxidothiomorpholino)methyl)phenyl)-7-
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Mol. Formula:
C22H25N3O4S2

M.W.:
459.59

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
103.36

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4094042

Name:
(5-(6-(4-(Trifluoromethyl)-4-(4-(trifluoromethyl)p
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Mol. Formula:
C20H17F6N5OS

M.W.:
489.45

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.61

Polar Surface Area:
75.03

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4088423

Name:
6-(Hydroxymethyl)-2-(4-(morpholinomethyl)benzamido
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Mol. Formula:
C22H27N3O4S

M.W.:
429.54

13 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.03

Polar Surface Area:
104.89

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4086275

Name:
(5-(6-(4-(Trifluoromethyl)-4-(4-(trifluoromethyl)p
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Cas Number:
1809151-56-1

Mol. Formula:
C20H17F6N5O2

M.W.:
473.38

11 activity values

7 unique targets

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
88.17

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3984902

Name:
US9168248, 9

Mol. Formula:
C18H17N7O4S

M.W.:
427.45

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
135.36

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3984794

Name:
US9168248, 15

Mol. Formula:
C19H17ClN6O5

M.W.:
444.84

Type:
Small molecule

AlogP:
2.07

Polar Surface Area:
136.47

HBA:
10

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4070658

Name:
2-Amino-6-(hydroxymethyl)-4,5,6,7-tetrahydrobenzo[
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Mol. Formula:
C10H14N2O2S

M.W.:
226.30

Type:
Small molecule

AlogP:
0.53

Polar Surface Area:
89.34

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4069874

Name:
6-(Hydroxymethyl)-2-(4-(piperidin-1-ylmethyl)benza
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Mol. Formula:
C23H29N3O3S

M.W.:
427.57

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
95.66

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4063392

Name:
2-(4-((Dimethylamino)methyl)benzamido)-6-(hydroxym
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Mol. Formula:
C20H25N3O3S

M.W.:
387.51

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
95.66

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4062022

Name:
2-(4-((1,1-Dioxidothiomorpholino)methyl)benzamido)
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Mol. Formula:
C22H27N3O5S2

M.W.:
477.61

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
129.80

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4081271

Name:
7-(Hydroxymethyl)-2-(4-(piperidin-1-ylmethyl)pheny
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Mol. Formula:
C23H27N3O2S

M.W.:
409.56

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
69.22

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4080558

Name:
3-Carbamoyl-2-(4-(morpholinomethyl)benzamido)-4,5,
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Mol. Formula:
C22H28N4O5S

M.W.:
460.56

Type:
Small molecule

AlogP:
2.12

Polar Surface Area:
121.96

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4067164

Name:
Ethyl 3-carbamoyl-2-(4-(morpholinomethyl)benzamido
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Mol. Formula:
C24H29N3O5S

M.W.:
471.58

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
110.96

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4066506

Name:
(5-(6-(4-(Trifluoromethyl)-4-(4-(trifluoromethyl)p
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Mol. Formula:
C20H17F6N5OS

M.W.:
489.45

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.61

Polar Surface Area:
75.03

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4075104

Name:
(5-(6-(2H-spiro[benzofuran-3,3'-pyrrolidine]-1'-yl
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Mol. Formula:
C18H17N5O3

M.W.:
351.37

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
97.40

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3982961

Name:
US9102669, 44

Mol. Formula:
C24H25FN6

M.W.:
416.50

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
50.08

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3979824

Name:
US9168248, 42

Mol. Formula:
C20H22N6O3S

M.W.:
426.50