Compounds

Type:
Unknown

AlogP:
6.84

Polar Surface Area:
171.47

HBA:
11

HBD:
4

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4518660

Name:
sodium (2R,3R,4S)-4-((2S,5R,7S,8R,9S)-2-((2S,2'R,3'S,5R,5'R)-2-ethyl-5'-((2Show More⌵

Mol. Formula:
C45H70NNaO12

M.W.:
840.04

Type:
Unknown

AlogP:
6.25

Polar Surface Area:
171.47

HBA:
11

HBD:
4

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4483578

Name:
sodium (2R,3R,4S)-4-((2S,5R,7S,8R,9S)-2-((2S,2'R,3'S,5R,5'R)-2-ethyl-5'-((2Show More⌵

Mol. Formula:
C43H65FNNaO12

M.W.:
829.98

Type:
Unknown

AlogP:
6.67

Polar Surface Area:
171.47

HBA:
11

HBD:
4

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3244700

Name:
2-Hydroxymethyl-5-(7-methylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-tShow More⌵

Mol. Formula:
C10H13N5O4S

M.W.:
299.31

4 unique targets

Type:
Small molecule

AlogP:
-1.45

Polar Surface Area:
126.41

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3143939

Name:
Acetic acid 4-acetoxy-5-acetoxymethyl-2-[4-(3-phenyl-allylsulfanyl)-pyrazolShow More⌵

Mol. Formula:
C25H26N4O7S

M.W.:
526.57

4 activity values

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
131.73

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3142946

Name:
2-Hydroxymethyl-5-(6-methylsulfanyl-purin-9-yl)-tetrahydro-furan-3-ol

Mol. Formula:
C11H14N4O3S

M.W.:
282.33

Type:
Small molecule

AlogP:
0.19

Polar Surface Area:
93.29

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2093901

Name:
2-Hydroxymethyl-5-(6-methylsulfanyl-purin-9-yl)-tetrahydro-furan-3,4-diol

Mol. Formula:
C11H14N4O4S

M.W.:
298.32

4 activity values

Type:
Small molecule

AlogP:
-0.84

Polar Surface Area:
113.52

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA611891

Name:
2-Hydroxymethyl-5-(4-propylsulfanyl-pyrazolo[3,4-d]pyrimidin-1-yl)-tetrahydShow More⌵

Mol. Formula:
C13H18N4O4S

M.W.:
326.38

Type:
Small molecule

AlogP:
-0.06

Polar Surface Area:
113.52

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA611889

Name:
1-[1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrazolo[3,4-Show More⌵

Mol. Formula:
C13H16N4O5S

M.W.:
340.36

Type:
Small molecule

AlogP:
-0.88

Polar Surface Area:
130.59

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA611574

Name:
{2-[1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrazolo[3,4Show More⌵

Mol. Formula:
C16H25N4O7PS

M.W.:
448.44

Type:
Small molecule

AlogP:
0.80

Polar Surface Area:
149.05

HBA:
12

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA611282

Name:
2-Hydroxymethyl-5-(4-isopropylsulfanyl-pyrazolo[3,4-d]pyrimidin-1-yl)-tetraShow More⌵

Mol. Formula:
C13H18N4O4S

M.W.:
326.38

Type:
Small molecule

AlogP:
-0.06

Polar Surface Area:
113.52

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA609815

Name:
[1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrazolo[3,4-d]Show More⌵

Mol. Formula:
C13H16N4O6S

M.W.:
356.36

Type:
Small molecule

AlogP:
-1.30

Polar Surface Area:
139.82

HBA:
11

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA609814

Name:
2-(4-Ethylsulfanyl-pyrazolo[3,4-d]pyrimidin-1-yl)-5-hydroxymethyl-tetrahydrShow More⌵

Mol. Formula:
C12H16N4O4S

M.W.:
312.35

Type:
Small molecule

AlogP:
-0.45

Polar Surface Area:
113.52

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA609531

Name:
2-Hydroxymethyl-5-(2-methyl-6-methylsulfanyl-purin-9-yl)-tetrahydro-furan-3Show More⌵

Mol. Formula:
C12H16N4O4S

M.W.:
312.35

Type:
Small molecule

AlogP:
-0.53

Polar Surface Area:
113.52

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA611884

Name:
2-(2,6-Bis-methylsulfanyl-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-Show More⌵

Mol. Formula:
C12H16N4O4S2

M.W.:
344.42

Type:
Small molecule

AlogP:
-0.12

Polar Surface Area:
113.52

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA611883

Name:
2-(4-Heptylsulfanyl-pyrazolo[3,4-d]pyrimidin-1-yl)-5-hydroxymethyl-tetrahydShow More⌵

Mol. Formula:
C17H26N4O4S

M.W.:
382.49

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
113.52

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA611277

Name:
2-(4-Hexylsulfanyl-pyrazolo[3,4-d]pyrimidin-1-yl)-5-hydroxymethyl-tetrahydrShow More⌵

Mol. Formula:
C16H24N4O4S

M.W.:
368.46

Type:
Small molecule

AlogP:
1.11

Polar Surface Area:
113.52

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA610975

Name:
2-(4-Butylsulfanyl-pyrazolo[3,4-d]pyrimidin-1-yl)-5-hydroxymethyl-tetrahydrShow More⌵

Mol. Formula:
C14H20N4O4S

M.W.:
340.41

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
113.52

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA610688

Name:
2-Hydroxymethyl-5-(4-pentylsulfanyl-pyrazolo[3,4-d]pyrimidin-1-yl)-tetrahydShow More⌵

Mol. Formula:
C15H22N4O4S

M.W.:
354.43

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
113.52

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA610687

Name:
2-(4-Cyclopentylsulfanyl-pyrazolo[3,4-d]pyrimidin-1-yl)-5-hydroxymethyl-tetShow More⌵

Mol. Formula:
C15H20N4O4S

M.W.:
352.42