Compounds

Type:
Unknown

AlogP:
1.33

Polar Surface Area:
145.89

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4518934

Name:
{(1R,2R,3S,4R)-4-[(4-{[(1S)-2,3-dihydro-1H-inden-1
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Mol. Formula:
C18H24N6O5S

M.W.:
436.49

Type:
Unknown

AlogP:
-0.29

Polar Surface Area:
172.58

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4515455

Name:
((1S,2S,4R)-4-{[6-({(1S,2S)-2-[(dimethylamino)carb
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Mol. Formula:
C22H29N5O6S

M.W.:
491.57

Type:
Unknown

AlogP:
0.63

Polar Surface Area:
156.97

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4547043

Name:
{(1R,2R,3S,4R)-4-[(4-{[(1S)-2,3-dihydro-1H-inden-1
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Mol. Formula:
C19H28N6O5S

M.W.:
452.54

Type:
Unknown

AlogP:
-0.85

Polar Surface Area:
161.87

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4573232

Name:
((1R,2R,3S,4R)-4-((5-(5-fluoro-1-(4-(pentafluoro-l
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Mol. Formula:
C26H25F6N5O6S2

M.W.:
681.64

Type:
Unknown

AlogP:
4.25

Polar Surface Area:
169.66

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4573093

Name:
((1R,2R,3S,4R)-4-((5-(5-fluoro-1-(naphthalen-2-ylm
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Mol. Formula:
C30H28FN5O6S

M.W.:
605.65

Type:
Unknown

AlogP:
2.75

Polar Surface Area:
169.66

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4581036

Name:
((1S,2S,4R)-4-{[8-(2,3-dimethoxyphenyl)-9H-purin-6
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Mol. Formula:
C19H24N6O6S

M.W.:
464.50

Type:
Unknown

AlogP:
0.81

Polar Surface Area:
174.57

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4577730

Name:
((1R,2R,3S,4R)-4-((5-(1-benzyl-1H-indole-3-carbony
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Mol. Formula:
C26H27N5O6S

M.W.:
537.60

4 activity values

4 unique targets

Type:
Unknown

AlogP:
1.45

Polar Surface Area:
169.66

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4589932

Name:
((1S,2S,4R)-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamin
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Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3987094

Name:
((1S,2S,4R)-4-(6-((S)-2,3-dihydro-1H-inden-1-ylami
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Mol. Formula:
C19H24N4O5S

M.W.:
420.49

Type:
Small molecule

AlogP:
1.31

Polar Surface Area:
136.66

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3986740

Name:
((1S,2S,4R)-4-(6-(4-chlorobenzyloxy)pyrimidin-4-yl
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Mol. Formula:
C17H20ClN3O6S

M.W.:
429.88

Type:
Small molecule

AlogP:
1.45

Polar Surface Area:
133.86

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3986184

Name:
((1S,2S,4R)-2-hydroxy-4-(6-phenethylpyrimidin-4-yl
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Mol. Formula:
C18H24N4O4S

M.W.:
392.48

Type:
Small molecule

AlogP:
1.03

Polar Surface Area:
127.43

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3985244

Name:
((1S,2S,4R)-2-hydroxy-4-(8-phenyl-9H-purin-6-yloxy
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Mol. Formula:
C17H19N5O5S

M.W.:
405.44

Type:
Small molecule

AlogP:
0.76

Polar Surface Area:
153.31

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3984873

Name:
((1R,2R,3S,4R)-4-(2-(benzylamino)pyrimidin-4-ylami
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Mol. Formula:
C17H23N5O5S

M.W.:
409.47

Type:
Small molecule

AlogP:
-0.17

Polar Surface Area:
159.69

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3984306

Name:
((1S,2S,4R)-4-(8-(3-chlorophenyl)-9H-purin-6-ylami
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Mol. Formula:
C17H19ClN6O4S

M.W.:
438.90

Type:
Small molecule

AlogP:
1.44

Polar Surface Area:
156.11

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3982725

Name:
((1R,2R,3S,4R)-4-[(6-([(S)-4-fluoro-2,3-dihydro-1H
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Mol. Formula:
C19H24FN5O5S

M.W.:
453.50

Type:
Small molecule

AlogP:
0.46

Polar Surface Area:
159.69

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3982239

Name:
((1S,2S,4R)-2-hydroxy-4-(8-o-tolyl-9H-purin-6-ylam
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Mol. Formula:
C18H22N6O4S

M.W.:
418.48

Type:
Small molecule

AlogP:
1.10

Polar Surface Area:
156.11

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3979808

Name:
((1R,2R,3S,4R)-2,3-dihydroxy-4-(6-(phenylethynyl)p
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Mol. Formula:
C18H20N4O5S

M.W.:
404.45

Type:
Small molecule

AlogP:
-0.38

Polar Surface Area:
147.66

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3979516

Name:
((1S,2S,4R)-4-(8-tert-butyl-9H-purin-6-ylamino)-2-
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Mol. Formula:
C15H24N6O4S

M.W.:
384.46

Type:
Small molecule

AlogP:
0.42

Polar Surface Area:
156.11

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3979308

Name:
((1S,2S,4R)-2-hydroxy-4-(6-(isoindolin-2-yl)pyrimi
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Mol. Formula:
C18H22N4O5S

M.W.:
406.46