Compounds

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
89.85

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4218202

Name:
(2S,3R)-3-(6-aminopurin-9-yl)-5-[3-(hydroxymethyl)phenyl]pentan-2-ol

Mol. Formula:
C17H21N5O2

M.W.:
327.39

Type:
Small molecule

AlogP:
1.46

Polar Surface Area:
110.08

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4216791

Name:
3-[(3R,4S)-3-(6-aminopurin-9-yl)-4-hydroxy-pentyl]-N-methyl-benzamide

Mol. Formula:
C18H22N6O2

M.W.:
354.41

Type:
Small molecule

AlogP:
1.32

Polar Surface Area:
118.95

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4216271

Name:
3-[(3R,4S)-3-(6-aminopurin-9-yl)-4-hydroxy-pentyl]-N,N-dimethyl-benzamide

Mol. Formula:
C19H24N6O2

M.W.:
368.44

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
110.16

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4215672

Name:
(2S,3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[3-(trifluoromethyl)phenShow More⌵

Mol. Formula:
C17H18F3N5O

M.W.:
365.36

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
89.85

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4215142

Name:
1-[(1R,2S)-2-hydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]propyl]imidazoleShow More⌵

Mol. Formula:
C16H18F3N3O2

M.W.:
341.33

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
81.14

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4214658

Name:
(2S,3R)-3-(6-aminopurin-9-yl)-5-[2-(trifluoromethyl)phenyl]pentan-2-ol

Mol. Formula:
C17H18F3N5O

M.W.:
365.36

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
89.85

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4214511

Name:
(2S,3R)-3-(6-aminopurin-9-yl)-5-[4-(trifluoromethyl)phenyl]pentan-2-ol

Mol. Formula:
C17H18F3N5O

M.W.:
365.36

17 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
89.85

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4214254

Name:
Methyl 3-[(3R,4S)-3-(6-aminopurin-9-yl)-4-hydroxypentyl]benzoate

Mol. Formula:
C18H21N5O3

M.W.:
355.40

Type:
Small molecule

AlogP:
1.75

Polar Surface Area:
116.15

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4212462

Name:
(3R)-3-(6-aminopurin-9-yl)-5-[4-(trifluoromethyl)phenyl]pentan-2-one

Mol. Formula:
C17H16F3N5O

M.W.:
363.34

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
86.69

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4211824

Name:
3-[(3R,4S)-3-(6-aminopurin-9-yl)-4-hydroxy-pentyl]benzamide

Mol. Formula:
C17H20N6O2

M.W.:
340.39

Type:
Small molecule

AlogP:
1.06

Polar Surface Area:
132.94

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4211702

Name:
(2S,3R)-3-(6-aminopurin-9-yl)-5-(5-ethyl-2-thienyl)pentan-2-ol

Mol. Formula:
C16H21N5OS

M.W.:
331.45

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
89.85

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4211238

Name:
(2S,3S)-3-(6-aminopurin-9-yl)-4-phenylsulfanyl-butan-2-ol

Mol. Formula:
C15H17N5OS

M.W.:
315.40

Type:
Small molecule

AlogP:
2.12

Polar Surface Area:
89.85

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4210716

Name:
(2S,3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-[4-(trifluoromethy)phenyShow More⌵

Mol. Formula:
C17H18F3N5O

M.W.:
365.36

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
89.85

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4210307

Name:
(2S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[3-(trifluoromethyl)phenyShow More⌵

Mol. Formula:
C18H19F3N4O

M.W.:
364.37

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
76.96

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4210264

Name:
(2S,3R)-3-(6-aminopurin-9-yl)-5-[3-(trifluoromethyl)phenyl]pentan-2-ol

Mol. Formula:
C17H18F3N5O

M.W.:
365.36

17 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
89.85

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4209345

Name:
(2S,3R)-3-(6-aminopurin-9-yl)-5-(3-thiazol-2-ylphenyl)pentan-2-ol

Mol. Formula:
C19H20N6OS

M.W.:
380.48

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
102.74

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4208941

Name:
(2S,3R)-3-(6-aminopurin-9-yl)-5-(3-pyrazin-2-ylphenyl)pentan-2-ol

Mol. Formula:
C20H21N7O

M.W.:
375.44

Type:
Small molecule

AlogP:
2.42

Polar Surface Area:
115.63

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4208733

Name:
(3R)-3-(6-aminopurin-9-yl)-2-methyl-5-[4-(trifluoromethyl)phenyl]pentan-2-oShow More⌵

Mol. Formula:
C18H20F3N5O

M.W.:
379.39