Compounds

Type:
Small molecule

AlogP:
-1.28

Polar Surface Area:
176.84

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3251363

Name:
8-(phenylthio)-ATP derivative

Mol. Formula:
C16H20N5O13P3S

M.W.:
615.35

Type:
Small molecule

AlogP:
0.52

Polar Surface Area:
279.13

HBA:
15

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA3251362

Name:
((2R,3S,4R,5R)-5-(6-amino-8-(4-hydroxybutylthio)-9H-purin-9-yl)-3,4-dihydroShow More⌵

Mol. Formula:
C14H24N5O14P3S

M.W.:
611.36

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.76

Polar Surface Area:
299.36

HBA:
16

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3251361

Name:
((2R,3S,4R,5R)-5-(6-amino-8-(2-hydroxyethylthio)-9H-purin-9-yl)-3,4-dihydroShow More⌵

Mol. Formula:
C12H20N5O14P3S

M.W.:
583.30

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
-1.54

Polar Surface Area:
299.36

HBA:
16

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3251360

Name:
((2R,3S,4R,5R)-5-(6-amino-8-(pentylthio)-9H-purin-9-yl)-3,4-dihydroxytetrahShow More⌵

Mol. Formula:
C15H26N5O13P3S

M.W.:
609.38

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.65

Polar Surface Area:
279.13

HBA:
15

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3251359

Name:
8-(propylthio)-ATP derivative

Mol. Formula:
C13H22N5O13P3S

M.W.:
581.33

17 activity values

Type:
Small molecule

AlogP:
-0.13

Polar Surface Area:
279.13

HBA:
15

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3250738

Name:
Phosphoric acid mono-[5-(6-amino-2-methylamino-purin-9-yl)-3,4-dihydroxy-teShow More⌵

Mol. Formula:
C11H17N6O7P

M.W.:
376.27

14 activity values

5 unique targets

Type:
Small molecule

AlogP:
-1.82

Polar Surface Area:
198.10

HBA:
11

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3143595

Name:
Phosphoric acid mono-[5-(6-amino-purin-9-yl)-3-hydroxy-4-methyl-tetrahydro-Show More⌵

Mol. Formula:
C11H16N5O6P

M.W.:
345.25

Type:
Small molecule

AlogP:
-0.59

Polar Surface Area:
165.84

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3143592

Name:
Phosphoric acid mono-[6-(6-amino-purin-9-yl)-2-ethyl-tetrahydro-furo[3,4-d]Show More⌵

Mol. Formula:
C13H18N5O7P

M.W.:
387.29

Type:
Small molecule

AlogP:
-0.06

Polar Surface Area:
164.07

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3143591

Name:
Phosphoric acid mono-[5-(6-amino-purin-9-yl)-4-hydroxy-3-methoxy-tetrahydroShow More⌵

Mol. Formula:
C11H16N5O7P

M.W.:
361.25

Type:
Small molecule

AlogP:
-1.21

Polar Surface Area:
175.07

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3143582

Name:
Phosphoric acid mono-[6-(6-amino-purin-9-yl)-2-methyl-tetrahydro-furo[3,4-dShow More⌵

Mol. Formula:
C12H16N5O7P

M.W.:
373.26

Type:
Small molecule

AlogP:
-0.45

Polar Surface Area:
164.07

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3143581

Name:
Phosphoric acid mono-[6-(6-amino-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3Show More⌵

Mol. Formula:
C13H18N5O7P

M.W.:
387.29

18 activity values

5 unique targets

Type:
Small molecule

AlogP:
-0.06

Polar Surface Area:
164.07

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2368667

Name:
{5-[6-amino-8-(ethylthio)-9H-purin-9-yl]-3,4-dihydroxytetrahydrofuran-2-yl}Show More⌵

Mol. Formula:
C12H17N5NaO7PS

M.W.:
429.33

8 activity values

Type:
Small molecule

AlogP:
-0.75

Polar Surface Area:
186.07

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1788163

Name:
Sodium salt of Phosphoric acid mono-{5-[6-(2-acetylamino-ethylamino)-purin-Show More⌵

Mol. Formula:
C14H20N6NaO8P

M.W.:
454.31

Type:
Small molecule

AlogP:
-1.90

Polar Surface Area:
201.18

HBA:
11

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA1788162

Name:
Sodium salt of N-(5-Amino-pentyl)-2-iodo-acetamideATP derivative

Mol. Formula:
C17H27IN6NaO14P3

M.W.:
782.25

7 activity values

Type:
Small molecule

AlogP:
-0.08

Polar Surface Area:
294.24

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA1788161

Name:
Sodium salt of Phosphoric acid mono-{5-[6-(8-acetylamino-octylamino)-purin-Show More⌵

Mol. Formula:
C20H32N6NaO8P

M.W.:
538.47

Type:
Small molecule

AlogP:
0.44

Polar Surface Area:
201.18

HBA:
11

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA1788160

Name:
Sodium salt of 6-(n-butylamino)-9-beta-D-ribofuranosylpurine 5'-thiophosphaShow More⌵

Mol. Formula:
C14H23N5NaO13P3

M.W.:
585.27

Type:
Small molecule

AlogP:
0.00

Polar Surface Area:
265.14

HBA:
14

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA1788158

Name:
Phosphoric acid mono-[5-(6-amino-8-ethylsulfanyl-purin-9-yl)-3,4-dihydroxy-Show More⌵

Mol. Formula:
C12H17N5NaO7PS

M.W.:
429.33

Type:
Small molecule

AlogP:
-0.75

Polar Surface Area:
186.07

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1625734

Name:
Sulfuric acid mono-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2Show More⌵

Mol. Formula:
C10H13N5O7S

M.W.:
347.31

8 activity values