Compounds

Type:
Small molecule

AlogP:
1.33

Polar Surface Area:
44.62

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.78

DETAILS

ALA1159523

Name:
Acetic acid 2-acetoxy-1-(3,4,5-trihydroxy-6-sulfom
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Mol. Formula:
C13H22O12S

M.W.:
402.37

Type:
Small molecule

AlogP:
-2.81

Polar Surface Area:
186.12

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA1088383

Name:
1-(3,4-dimethoxyphenethyl)-6-phenyl-2-thioxo-2,3,5
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Mol. Formula:
C22H24N4O3S

M.W.:
424.53

7 activity values

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
71.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA1087974

Name:
6-benzyl-1-(3,4-dimethoxyphenethyl)-2-thioxo-2,3,5
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Mol. Formula:
C23H26N4O3S

M.W.:
438.55

11 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
71.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA1088510

Name:
1-(3,4-dimethoxyphenethyl)-6-isopropyl-2-thioxo-2,
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Mol. Formula:
C19H26N4O3S

M.W.:
390.51

11 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
71.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1088509

Name:
1-(3,4-dimethoxyphenethyl)-6-isobutyl-2-thioxo-2,3
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Mol. Formula:
C20H28N4O3S

M.W.:
404.54

11 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
71.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1088508

Name:
1-(3,4-dimethoxyphenethyl)-6-methyl-2-thioxo-2,3,5
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Mol. Formula:
C17H22N4O3S

M.W.:
362.46

4 activity values

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
71.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1088371

Name:
1,6-dipropyl-2-thioxo-2,3,5,6,7,8-hexahydropyrimid
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Mol. Formula:
C12H20N4OS

M.W.:
268.39

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
53.06

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA1088095

Name:
1-neopentyl-6-propyl-2-thioxo-2,3,5,6,7,8-hexahydr
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Mol. Formula:
C14H24N4OS

M.W.:
296.44

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
53.06

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA1087961

Name:
1-isobutyl-6-propyl-2-thioxo-2,3,5,6,7,8-hexahydro
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Mol. Formula:
C13H22N4OS

M.W.:
282.41

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
53.06

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA1087957

Name:
1-(3-phenylpropyl)-6-propyl-2-thioxo-2,3,5,6,7,8-h
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Mol. Formula:
C18H24N4OS

M.W.:
344.48

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
53.06

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1087956

Name:
1-(3,4-diethoxybenzyl)-6-propyl-2-thioxo-2,3,5,6,7
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Mol. Formula:
C20H28N4O3S

M.W.:
404.54

4 activity values

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
71.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1087955

Name:
6-propyl-1-(2-(thiophen-2-yl)ethyl)-2-thioxo-2,3,5
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Mol. Formula:
C15H20N4OS2

M.W.:
336.49

5 activity values

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
53.06

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA1099027

Name:
6-propyl-1-(2-(thiophen-3-yl)ethyl)-2-thioxo-2,3,5
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Mol. Formula:
C15H20N4OS2

M.W.:
336.49

5 activity values

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
53.06

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA1087829

Name:
6-propyl-1-(2-(pyridin-2-yl)ethyl)-2-thioxo-2,3,5,
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Mol. Formula:
C16H21N5OS

M.W.:
331.45

3 activity values

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
65.95

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA1087706

Name:
1-(3,4-diethoxyphenethyl)-6-propyl-2-thioxo-2,3,5,
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Mol. Formula:
C21H30N4O3S

M.W.:
418.56

6 activity values

Type:
Small molecule

AlogP:
3.54

Polar Surface Area:
71.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1087705

Name:
1-(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethyl)-6
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Mol. Formula:
C19H24N4O3S

M.W.:
388.49

6 activity values

Type:
Small molecule

AlogP:
2.51

Polar Surface Area:
71.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA1087704

Name:
1-(3,5-dimethoxyphenethyl)-6-propyl-2-thioxo-2,3,5
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Mol. Formula:
C19H26N4O3S

M.W.:
390.51

6 activity values

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
71.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1087703

Name:
1-(2,4-dimethoxyphenethyl)-6-propyl-2-thioxo-2,3,5
Show More⌵

Mol. Formula:
C19H26N4O3S

M.W.:
390.51

7 activity values

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
71.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1088078

Name:
1-(2,5-dimethoxyphenethyl)-6-propyl-2-thioxo-2,3,5
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Mol. Formula:
C19H26N4O3S

M.W.:
390.51

7 activity values