Compounds

ALA2413239

Name:
5-(1-(4-(2,6-dioxo-1,3-dipropyl-2,3,4,5,6,7-hexahydro-1H-purin-8-yl)phenoxyShow More⌵

Mol. Formula:
C48H51N9O12S

M.W.:
978.05

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
286.50

HBA:
14

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2413238

Name:
5-(3-(2-(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,4,5,6,7-hexahydro-1H-purin-8-yl)pShow More⌵

Mol. Formula:
C42H43N7O9S

M.W.:
821.91

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
211.23

HBA:
11

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2413101

Name:
2-(4-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)Show More⌵

Mol. Formula:
C34H33N11O9

M.W.:
739.71

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
277.84

HBA:
17

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2413100

Name:
5-(3-(2-(2-(4-(2-(4-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahShow More⌵

Mol. Formula:
C49H45N9O11S

M.W.:
968.02

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
291.64

HBA:
16

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2113643

Name:
3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl]-3-methyl-tetrahydro-furShow More⌵

Mol. Formula:
C19H21IN6O4

M.W.:
524.32

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
0.80

Polar Surface Area:
134.42

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2113642

Name:
5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-2-hydroxymethyl-3-methyl-tetShow More⌵

Mol. Formula:
C18H19ClIN5O4

M.W.:
531.74

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.70

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2113641

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

Mol. Formula:
C18H21N5O4

M.W.:
371.40

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
0.44

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2113640

Name:
3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-2-methylamino-purin-9-yl]-3-methyl-Show More⌵

Mol. Formula:
C20H24IN7O4

M.W.:
553.36

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
0.84

Polar Surface Area:
146.45

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2113609

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

Mol. Formula:
C17H25N5O4

M.W.:
363.42

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
0.57

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2113608

Name:
5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3,4-dihydroxy-4-methyl-tetraShow More⌵

Mol. Formula:
C19H20ClIN6O4

M.W.:
558.76

8 activity values

7 unique targets

Type:
Small molecule

AlogP:
1.45

Polar Surface Area:
134.42

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA2113607

Name:
5-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-3,4-dihydroxy-3-methyl-tetraShow More⌵

Mol. Formula:
C19H20ClIN6O4

M.W.:
558.76

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.45

Polar Surface Area:
134.42

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA2113575

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

Mol. Formula:
C20H33N5O4

M.W.:
407.52

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2113418

Name:
5-(6-Amino-purin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydro-furan-2-carboxylicShow More⌵

Mol. Formula:
C13H18N6O4

M.W.:
322.33

12 activity values

8 unique targets

Type:
Small molecule

AlogP:
-1.45

Polar Surface Area:
148.41

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2113388

Name:
5-Hydroxymethyl-3-methyl-2-[6-(1-methyl-2-phenyl-ethylamino)-purin-9-yl]-teShow More⌵

Mol. Formula:
C20H25N5O4

M.W.:
399.45

14 activity values

10 unique targets

Type:
Small molecule

AlogP:
0.87

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2112325

Name:
[3-(2-Chloro-benzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(1-methyl-2-pShow More⌵

Mol. Formula:
C20H19ClN6

M.W.:
378.87

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.97

Polar Surface Area:
68.52

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2110165

Name:
(3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-(1-methyl-2-phenyl-ethylShow More⌵

Mol. Formula:
C20H20N6

M.W.:
344.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
68.52

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1907924

Name:
(S)-(1H-Imidazo[4,5-c]quinolin-4-yl)-(1-methyl-2-phenyl-ethyl)-amine HCl

Mol. Formula:
C19H18N4

M.W.:
302.38

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
53.60

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1907708

Name:
(R)-(1H-Imidazo[4,5-c]quinolin-4-yl)-(1-methyl-2-phenyl-ethyl)-amine HCl

Mol. Formula:
C19H18N4

M.W.:
302.38

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
53.60

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA611115

Name:
5-(6-Cyclopentylamino-purin-9-yl)-2-hydroxymethyl-3-methyl-tetrahydro-furanShow More⌵

Mol. Formula:
C16H23N5O4

M.W.:
349.39

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
0.18

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA610851

Name:
5-(6-Amino-purin-9-yl)-3,4-dihydroxy-3-methyl-tetrahydro-furan-2-carboxylicShow More⌵

Mol. Formula:
C13H18N6O4

M.W.:
322.33

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
-1.45

Polar Surface Area:
148.41

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS