Compounds

ALA2373406

Name:
8-Bicyclo[2.2.1]hept-2-ylmethyl-1,3-dipropyl-3,7-dihydro-purine-2,6-dione

Mol. Formula:
C19H28N4O2

M.W.:
344.46

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
72.68

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA2326842

Name:
2-{6-Amino-2-[N'-(4-chloro-benzylidene)-hydrazino]-purin-9-yl}-5-hydroxymetShow More⌵

Mol. Formula:
C17H18ClN7O4

M.W.:
419.83

Type:
Small molecule

AlogP:
0.12

Polar Surface Area:
163.93

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2326828

Name:
2-{6-Amino-2-[N'-(4-methoxy-benzylidene)-hydrazino]-purin-9-yl}-5-hydroxymeShow More⌵

Mol. Formula:
C18H21N7O5

M.W.:
415.41

Type:
Small molecule

AlogP:
-0.53

Polar Surface Area:
173.16

HBA:
12

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA2311200

Name:
2-(6-Amino-2-cyclopentyloxy-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,Show More⌵

Mol. Formula:
C15H21N5O5

M.W.:
351.36

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.66

Polar Surface Area:
148.77

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA2311199

Name:
2-[6-Amino-2-(3-phenyl-propoxy)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furaShow More⌵

Mol. Formula:
C19H23N5O5

M.W.:
401.42

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.03

Polar Surface Area:
148.77

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2311198

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

Mol. Formula:
C11H15N5O5

M.W.:
297.27

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
-1.97

Polar Surface Area:
148.77

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2311197

Name:
2-{6-Amino-2-[2-(4-chloro-phenyl)-ethoxy]-purin-9-yl}-5-hydroxymethyl-tetraShow More⌵

Mol. Formula:
C18H20ClN5O5

M.W.:
421.84

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.29

Polar Surface Area:
148.77

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2113592

Name:
2-{6-Amino-2-[N'-(3-methyl-butylidene)-hydrazino]-purin-9-yl}-5-hydroxymethShow More⌵

Mol. Formula:
C15H23N7O4

M.W.:
365.39

Type:
Small molecule

AlogP:
-0.54

Polar Surface Area:
163.93

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA2112181

Name:
Bicyclo[2.2.1]heptane-2-carboxylic acid [9-(3,4-dihydroxy-5-hydroxymethyl-tShow More⌵

Mol. Formula:
C18H23N5O5

M.W.:
389.41

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.19

Polar Surface Area:
142.62

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA2092779

Name:
(2S,3R,5R)-2-(2,4-Difluoro-phenylsulfanylmethyl)-5-{6-[(R)-(tetrahydro-furaShow More⌵

Mol. Formula:
C20H21F2N5O4S

M.W.:
465.48

5 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.72

Polar Surface Area:
114.55

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA1950554

Name:
2-[6-Amino-2-(N'-cyclohexylmethylene-hydrazino)-purin-9-yl]-5-hydroxymethylShow More⌵

Mol. Formula:
C17H25N7O4

M.W.:
391.43

Type:
Small molecule

AlogP:
0.00

Polar Surface Area:
163.93

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA609338

Name:
2-{6-Amino-2-[N'-(2-chloro-benzylidene)-hydrazino]-purin-9-yl}-5-hydroxymetShow More⌵

Mol. Formula:
C17H18ClN7O4

M.W.:
419.83

Type:
Small molecule

AlogP:
0.12

Polar Surface Area:
163.93

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA608176

Name:
2-[6-Amino-2-(N'-thiophen-2-ylmethylene-hydrazino)-purin-9-yl]-5-hydroxymetShow More⌵

Mol. Formula:
C15H17N7O4S

M.W.:
391.41

Type:
Small molecule

AlogP:
-0.47

Polar Surface Area:
163.93

HBA:
12

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA608175

Name:
2-[6-Amino-2-(N'-naphthalen-1-ylmethylene-hydrazino)-purin-9-yl]-5-hydroxymShow More⌵

Mol. Formula:
C21H21N7O4

M.W.:
435.44

Type:
Small molecule

AlogP:
0.62

Polar Surface Area:
163.93

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA608174

Name:
2-(6-Amino-2-{N'-[1-(4-fluoro-phenyl)-ethylidene]-hydrazino}-purin-9-yl)-5-Show More⌵

Mol. Formula:
C18H20FN7O4

M.W.:
417.40

Type:
Small molecule

AlogP:
0.00

Polar Surface Area:
163.93

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA607891

Name:
2-{6-Amino-2-[N'-(3-phenyl-propylidene)-hydrazino]-purin-9-yl}-5-hydroxymetShow More⌵

Mol. Formula:
C19H23N7O4

M.W.:
413.44

Type:
Small molecule

AlogP:
0.05

Polar Surface Area:
163.93

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA607605

Name:
2-{6-Amino-2-[N'-(3-chloro-benzylidene)-hydrazino]-purin-9-yl}-5-hydroxymetShow More⌵

Mol. Formula:
C17H18ClN7O4

M.W.:
419.83

Type:
Small molecule

AlogP:
0.12

Polar Surface Area:
163.93

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA607604

Name:
3-(4-{[6-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-pShow More⌵

Mol. Formula:
C20H23N7O6

M.W.:
457.45

Type:
Small molecule

AlogP:
-0.52

Polar Surface Area:
201.23

HBA:
12

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA608451

Name:
2-{6-Amino-2-[N'-(3-methoxy-benzylidene)-hydrazino]-purin-9-yl}-5-hydroxymeShow More⌵

Mol. Formula:
C18H21N7O5

M.W.:
415.41

Type:
Small molecule

AlogP:
-0.53

Polar Surface Area:
173.16

HBA:
12

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA607886

Name:
3-(4-{[6-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-pShow More⌵

Mol. Formula:
C24H31N7O6

M.W.:
513.56

Type:
Small molecule

AlogP:
0.74

Polar Surface Area:
190.23

HBA:
13

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.16

DETAILS