Compounds

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
91.93

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3730963

Name:
2-[5-(4-Ethoxyphenyl)-4H-[1,2,4]triazol-3-lsulfany
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Mol. Formula:
C19H20N4O3S

M.W.:
384.46

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
89.13

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3728842

Name:
N-(3,5-Dimemethoxyphenyl)-2-[5-(4-ethoxyphenyl)-4H
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Mol. Formula:
C20H22N4O4S

M.W.:
414.49

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
98.36

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4776753

Name:
Quinphen

Mol. Formula:
C16H13ClN2

M.W.:
268.75

Type:
Unknown

AlogP:
4.66

Polar Surface Area:
16.13

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5094938

Name:
(1s,4s)-4-(6-amino-2-chloro-9H-purin-9-yl)-N-(4-ph
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Mol. Formula:
C21H20ClN7OS

M.W.:
453.96

Type:
Unknown

AlogP:
4.56

Polar Surface Area:
111.61

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5094847

Name:
(1s,4s)-4-(6-amino-2-chloro-9H-purin-9-yl)-N-(4,4,
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Mol. Formula:
C22H29ClN8OS

M.W.:
489.05

7 activity values

Type:
Unknown

AlogP:
4.05

Polar Surface Area:
123.64

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5094555

Name:
(1s,4s)-4-(6-amino-2-chloro-9H-purin-9-yl)-N-(1H-i
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Mol. Formula:
C15H17ClN8O

M.W.:
360.81

Type:
Unknown

AlogP:
2.15

Polar Surface Area:
127.40

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA5094399

Name:
(1s,4s)-4-(6-amino-2-chloro-9H-purin-9-yl)-N-(3,4-
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Mol. Formula:
C20H23ClN6O3

M.W.:
430.90

Type:
Unknown

AlogP:
3.45

Polar Surface Area:
117.18

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5093251

Name:
(1s,4s)-4-(6-amino-2-chloro-9H-purin-9-yl)-N-(5-(2
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Mol. Formula:
C17H19ClN8O2S

M.W.:
434.91

Type:
Unknown

AlogP:
1.92

Polar Surface Area:
154.70

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA5093175

Name:
(1s,4s)-4-(6-amino-2-(1H-pyrazol-3-yl)-9H-purin-9-
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Mol. Formula:
C22H24N8O2

M.W.:
432.49

Type:
Unknown

AlogP:
3.18

Polar Surface Area:
136.63

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5093152

Name:
(1s,4s)-4-(6-amino-2-fluoro-9H-purin-9-yl)-N-(4,4,
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Mol. Formula:
C22H29FN8OS

M.W.:
472.59

8 activity values

Type:
Unknown

AlogP:
3.53

Polar Surface Area:
123.64

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5092689

Name:
(1s,4s)-4-(6-amino-2-(3-hydroxyphenyl)-9H-purin-9-
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Mol. Formula:
C25H26N6O3

M.W.:
458.52

Type:
Unknown

AlogP:
4.16

Polar Surface Area:
128.18

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA5092659

Name:
(1s,4s)-4-(6-amino-9H-purin-9-yl)-N-(3-(trifluorom
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Mol. Formula:
C19H19F3N6O3S

M.W.:
468.46

Type:
Unknown

AlogP:
3.07

Polar Surface Area:
132.86

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA5091650

Name:
(1s,4s)-4-(6-amino-2-chloro-9H-purin-9-yl)-N-(4-(t
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Mol. Formula:
C19H18ClF3N6O3S

M.W.:
502.91

Type:
Unknown

AlogP:
3.73

Polar Surface Area:
132.86

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA5091519

Name:
(1s,4s)-4-(6-amino-2-chloro-9H-purin-9-yl)-N-(5-cy
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Mol. Formula:
C21H26Cl2N8OS

M.W.:
509.47

Type:
Unknown

AlogP:
3.41

Polar Surface Area:
114.85

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA5091366

Name:
(1s,4s)-4-(6-amino-2-(pyridin-3-ylamino)-9H-purin-
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Mol. Formula:
C24H26N8O2

M.W.:
458.53

Type:
Unknown

AlogP:
3.93

Polar Surface Area:
132.87

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5091201

Name:
(1s,4s)-4-(6-amino-2-fluoro-9H-purin-9-yl)-N-(4-me
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Mol. Formula:
C16H18FN7OS

M.W.:
375.43

8 activity values

Type:
Unknown

AlogP:
2.68

Polar Surface Area:
111.61

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5090955

Name:
(1s,4s)-4-(6-amino-9H-purin-9-yl)-N-(4-(methylsulf
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Mol. Formula:
C19H22N6O3S

M.W.:
414.49

Type:
Unknown

AlogP:
2.18

Polar Surface Area:
132.86

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5090932

Name:
(1s,4s)-4-(6-amino-2-chloro-9H-purin-9-yl)-N-(5-me
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Mol. Formula:
C19H23ClN8OS

M.W.:
446.97

7 activity values

Type:
Unknown

AlogP:
2.88

Polar Surface Area:
114.85

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5090132

Name:
(1s,4s)-4-(6-amino-2-chloro-9H-purin-9-yl)-N-(4-me
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Mol. Formula:
C20H20ClN7O2S

M.W.:
457.95