Compounds

Type:
Small molecule

AlogP:
1.15

Polar Surface Area:
132.56

HBA:
11

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3392218

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

Mol. Formula:
C15H21N7O3S

M.W.:
379.45

Type:
Small molecule

AlogP:
-0.61

Polar Surface Area:
169.12

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3392211

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

Mol. Formula:
C14H19N7O3S

M.W.:
365.42

Type:
Small molecule

AlogP:
-1.00

Polar Surface Area:
169.12

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3392209

Name:
(2S,4R)-4-[5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethylShow More⌵

Mol. Formula:
C15H22N6O9S2

M.W.:
494.51

Type:
Small molecule

AlogP:
-1.42

Polar Surface Area:
168.64

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3392208

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

Mol. Formula:
C14H22N6O7S2

M.W.:
450.50

Type:
Small molecule

AlogP:
-0.88

Polar Surface Area:
131.34

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3392206

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

Mol. Formula:
C15H22N6O9S2

M.W.:
494.51

Type:
Small molecule

AlogP:
-1.42

Polar Surface Area:
168.64

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3392205

Name:
5-(6-amino-9H-9-purinyl)-3,4-dihydroxytetrahydro-2-furanylmethyl(methyl)tetShow More⌵

Mol. Formula:
C16H26N6O13S3

M.W.:
606.61

Type:
Small molecule

AlogP:
-1.91

Polar Surface Area:
168.64

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3392204

Name:
5-(6-amino-9H-9-purinyl)-3,4-dihydroxytetrahydro-2-furanylmethyl(methyl)tetShow More⌵

Mol. Formula:
C15H26N6O11S3

M.W.:
562.61

Type:
Small molecule

AlogP:
-1.36

Polar Surface Area:
131.34

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3392203

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

Mol. Formula:
C16H26N6O11S3

M.W.:
574.62

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
-1.07

Polar Surface Area:
145.33

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3392189

Name:
alpha-Cyano-Substituted Analogue

Mol. Formula:
C15H23Br2N7O3S

M.W.:
541.27

5 activity values

Type:
Small molecule

AlogP:
-1.48

Polar Surface Area:
169.12

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3392185

Name:
alpha-Cyano-Substituted Analogue

Mol. Formula:
C16H25Br2N7O3S

M.W.:
555.30

Type:
Small molecule

AlogP:
-1.09

Polar Surface Area:
169.12

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3392137

Name:
(trans-1S,4S)2-[(4-Aminooxy-cyclopent-2-enyl)-methyl-lambda*4*-sulfanylmethShow More⌵

Mol. Formula:
C16H26N6O12S3

M.W.:
590.62

27 activity values

4 unique targets

Type:
Small molecule

AlogP:
-1.14

Polar Surface Area:
154.56

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3392085

Name:
(trans-1R,4R)2-[(4-Aminooxy-cyclopent-2-enyl)-methyl-lambda*4*-sulfanylmethShow More⌵

Mol. Formula:
C16H26N6O12S3

M.W.:
590.62

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
-1.14

Polar Surface Area:
154.56

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2115571

Name:
(cis-1S,4R) alpha-Cyano-Substituted Analogue

Mol. Formula:
C15H24Br2N6O5S

M.W.:
560.27

4 activity values

Type:
Small molecule

AlogP:
-1.92

Polar Surface Area:
182.63

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA1791405

Name:
5-(6-amino-9H-9-purinyl)-3,4-dihydroxytetrahydro-2-furanylmethyl[5-carboxy-Show More⌵

Mol. Formula:
C16H26N6O13S3

M.W.:
606.61

Type:
Small molecule

AlogP:
-1.91

Polar Surface Area:
168.64

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA473336

Name:
5'-Deoxy-5'-dimethylsulfonioadenosine chloride

Mol. Formula:
C12H18ClN5O3S

M.W.:
347.83

Type:
Small molecule

AlogP:
-1.09

Polar Surface Area:
119.31

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA473134

Name:
5'-Deoxy-5'-dimethylsulfonio-8-methyladenosine chloride

Mol. Formula:
C13H20ClN5O3S

M.W.:
361.86

Type:
Small molecule

AlogP:
-0.79

Polar Surface Area:
119.31

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA472733

Name:
5'-Deoxy-5'-(N,N-dimethylamino)adenosine

Mol. Formula:
C12H18N6O3

M.W.:
294.32

2 unique targets

Type:
Small molecule

AlogP:
-1.41

Polar Surface Area:
122.55

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA516214

Name:
5'-Deoxy-5'-(N,N-dimethylamino)-8-methyladenosine

Mol. Formula:
C13H20N6O3

M.W.:
308.34