Compounds

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
134.78

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA225821

Name:
(2R,3R,4S,5R)-2-(6-(3-(trifluoromethoxy)benzylamino)-9H-purin-9-yl)-5-(hydrShow More⌵

Mol. Formula:
C18H18F3N5O5

M.W.:
441.37

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
134.78

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA390992

Name:
(2R,3R,4S,5R)-2-(6-(2-(trifluoromethoxy)benzylamino)-9H-purin-9-yl)-5-(hydrShow More⌵

Mol. Formula:
C18H18F3N5O5

M.W.:
441.37

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
134.78

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA225819

Name:
(2R,3R,4S,5R)-2-(6-(4-(trifluoromethyl)benzylamino)-9H-purin-9-yl)-5-(hydroShow More⌵

Mol. Formula:
C18H18F3N5O4

M.W.:
425.37

12 activity values

Type:
Small molecule

AlogP:
1.07

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA225766

Name:
(2R,3R,4S,5R)-2-(6-(3-(trifluoromethyl)benzylamino)-9H-purin-9-yl)-5-(hydroShow More⌵

Mol. Formula:
C18H18F3N5O4

M.W.:
425.37

12 activity values

12 unique targets

Type:
Small molecule

AlogP:
1.07

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA390775

Name:
(2R,5R)-2-(6-(2-(trifluoromethyl)benzylamino)-9H-purin-9-yl)-5-(hydroxymethShow More⌵

Mol. Formula:
C18H18F3N5O4

M.W.:
425.37

Type:
Small molecule

AlogP:
1.07

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA225760

Name:
(2R,3R,4S,5R)-2-(6-(2-(difluoromethoxy)benzylamino)-9H-purin-9-yl)-5-(hydroShow More⌵

Mol. Formula:
C18H19F2N5O5

M.W.:
423.38

Type:
Small molecule

AlogP:
0.65

Polar Surface Area:
134.78

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA388994

Name:
(2R,3R,4S,5R)-2-(6-(2-hydroxy-5-methylbenzylamino)-9H-purin-9-yl)-5-(hydroxShow More⌵

Mol. Formula:
C18H21N5O5

M.W.:
387.40

Type:
Small molecule

AlogP:
0.06

Polar Surface Area:
145.78

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA225758

Name:
(2R,3R,4S,5R)-2-(6-(2-hydroxy-3-methylbenzylamino)-9H-purin-9-yl)-5-(hydroxShow More⌵

Mol. Formula:
C18H21N5O5

M.W.:
387.40

Type:
Small molecule

AlogP:
0.06

Polar Surface Area:
145.78

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA225756

Name:
(2R,3R,4S,5R)-2-(6-(4-hydroxy-2,6-dimethoxybenzylamino)-9H-purin-9-yl)-5-(hShow More⌵

Mol. Formula:
C19H23N5O7

M.W.:
433.42

9 activity values

9 unique targets

Type:
Small molecule

AlogP:
-0.23

Polar Surface Area:
164.24

HBA:
12

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA225701

Name:
(2R,3R,4S,5R)-2-(6-(3,5-dihydroxybenzylamino)-9H-purin-9-yl)-5-(hydroxymethShow More⌵

Mol. Formula:
C17H19N5O6

M.W.:
389.37

Type:
Small molecule

AlogP:
-0.54

Polar Surface Area:
166.01

HBA:
11

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA427446

Name:
(2R,3R,4S,5R)-2-(6-(3,4-dihydroxybenzylamino)-9H-purin-9-yl)-5-(hydroxymethShow More⌵

Mol. Formula:
C17H19N5O6

M.W.:
389.37

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.54

Polar Surface Area:
166.01

HBA:
11

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA226076

Name:
(2R,3R,4S,5R)-2-(6-(2,3-dihydroxybenzylamino)-9H-purin-9-yl)-5-(hydroxymethShow More⌵

Mol. Formula:
C17H19N5O6

M.W.:
389.37

Type:
Small molecule

AlogP:
-0.54

Polar Surface Area:
166.01

HBA:
11

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA226058

Name:
(2R,3R,4S,5R)-2-(6-(3-hydroxy-4-methoxybenzylamino)-9H-purin-9-yl)-5-(hydroShow More⌵

Mol. Formula:
C18H21N5O6

M.W.:
403.40

Type:
Small molecule

AlogP:
-0.24

Polar Surface Area:
155.01

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA226057

Name:
(3R,4S)-2-(6-(2-hydroxy-4-methoxybenzylamino)-9H-purin-9-yl)-5-(hydroxymethShow More⌵

Mol. Formula:
C18H21N5O6

M.W.:
403.40

Type:
Small molecule

AlogP:
-0.24

Polar Surface Area:
155.01

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA226056

Name:
(2R,3R,4S,5R)-2-(6-(2-hydroxy-3-methoxybenzylamino)-9H-purin-9-yl)-5-(hydroShow More⌵

Mol. Formula:
C18H21N5O6

M.W.:
403.40

Type:
Small molecule

AlogP:
-0.24

Polar Surface Area:
155.01

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA389513

Name:
(2R,3R,4S,5R)-2-(6-(3-chloro-4-fluorobenzylamino)-9H-purin-9-yl)-5-(hydroxyShow More⌵

Mol. Formula:
C17H17ClFN5O4

M.W.:
409.81

Type:
Small molecule

AlogP:
0.84

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA225947

Name:
(2R,3R,4S,5R)-2-(6-(2-chloro-4-fluorobenzylamino)-9H-purin-9-yl)-5-(hydroxyShow More⌵

Mol. Formula:
C17H17ClFN5O4

M.W.:
409.81