Compounds

Type:
Small molecule

AlogP:
0.24

Polar Surface Area:
120.68

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3819144

Name:
2-Amino-8-((2,3-dihydroxypropyl)thio)-1,9-dihydro-6H-purin-6-one

Mol. Formula:
C8H11N5O3S

M.W.:
257.27

Type:
Small molecule

AlogP:
-1.33

Polar Surface Area:
140.91

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3819390

Name:
2-Amino-8-((3-hydroxypropyl)thio)-1,9-dihydro-6H-purin-6-one

Mol. Formula:
C8H11N5O2S

M.W.:
241.28

Type:
Small molecule

AlogP:
-0.30

Polar Surface Area:
120.68

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3818353

Name:
2-Amino-8-((2-hydroxyethyl)thio)-1,9-dihydro-6H-purin-6-one

Mol. Formula:
C7H9N5O2S

M.W.:
227.25

Type:
Small molecule

AlogP:
-0.69

Polar Surface Area:
120.68

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3233217

Name:
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine

Mol. Formula:
C7H9N5O2

M.W.:
195.18

Type:
Small molecule

AlogP:
-1.06

Polar Surface Area:
116.65

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3233216

Name:
2-amino-8-methyl-1H-purin-6(9H)-one

Mol. Formula:
C6H7N5O

M.W.:
165.16

Type:
Small molecule

AlogP:
-0.46

Polar Surface Area:
100.45

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3233215

Name:
2-Amino-8-((2-morpholinoethyl)thio)-1H-purin-6(7H)-one

Mol. Formula:
C11H16N6O2S

M.W.:
296.36

Type:
Small molecule

AlogP:
-0.35

Polar Surface Area:
112.92

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3233214

Name:
S-(2-Amino-6-oxo-6,7-dihydro-1H-purin-8-yl)4-fluorobenzothioate

Mol. Formula:
C12H8FN5O2S

M.W.:
305.29

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
117.52

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3233213

Name:
2-Amino-8-((1-oxo-1-(p-tolyl)propan-2-yl)thio)-1Hpurin-6(7H)-one

Mol. Formula:
C15H15N5O2S

M.W.:
329.39

Type:
Small molecule

AlogP:
1.90

Polar Surface Area:
117.52

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3233212

Name:
2-Amino-8-((1-oxo-1-phenylpropan-2-yl)thio)-1Hpurin-6(7H)-one

Mol. Formula:
C14H13N5O2S

M.W.:
315.36

4 activity values

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
117.52

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3233211

Name:
2-Amino-8-((2-(2-methoxyphenyl)-2-oxoethyl)thio)-1H-purin-6(7H)-one

Mol. Formula:
C14H13N5O3S

M.W.:
331.36

4 activity values

Type:
Small molecule

AlogP:
1.21

Polar Surface Area:
126.75

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3233210

Name:
2-Amino-8-((2-(4-(2-morpholinoethoxy)phenyl)-2-oxoethyl)thio)-1H-purin-6(7HShow More⌵

Mol. Formula:
C19H22N6O4S

M.W.:
430.49

Type:
Small molecule

AlogP:
0.91

Polar Surface Area:
139.22

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3233209

Name:
2-Amino-8-((2-oxo-2-(o-tolyl)ethyl)thio)-1H-purin-6(7H)-one

Mol. Formula:
C14H13N5O2S

M.W.:
315.36

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
117.52

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3233208

Name:
2-Amino-8-((2-oxo-2-(m-tolyl)ethyl)thio)-1H-purin-6(7H)-one

Mol. Formula:
C14H13N5O2S

M.W.:
315.36

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
117.52

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3233207

Name:
2-Amino-8-((2-(4-methoxyphenyl)-2-oxoethyl)thio)-1H-purin-6(7H)-one

Mol. Formula:
C14H13N5O3S

M.W.:
331.36

11 activity values

Type:
Small molecule

AlogP:
1.21

Polar Surface Area:
126.75

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3233206

Name:
4-(2-((2-Amino-6-oxo-6,7-dihydro-1H-purin-8-yl)thio)acetyl)benzonitrile

Mol. Formula:
C14H10N6O2S

M.W.:
326.34

Type:
Small molecule

AlogP:
1.08

Polar Surface Area:
141.31

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3233205

Name:
2-Amino-8-((2-(4-fluorophenyl)-2-oxoethyl)thio)-1Hpurin-6(7H)-one

Mol. Formula:
C13H10FN5O2S

M.W.:
319.32

Type:
Small molecule

AlogP:
1.34

Polar Surface Area:
117.52

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3233204

Name:
2-Amino-8-((2-(4-hydroxyphenyl)-2-oxoethyl)thio)-1Hpurin-6(7H)-one

Mol. Formula:
C13H11N5O3S

M.W.:
317.33

Type:
Small molecule

AlogP:
0.91

Polar Surface Area:
137.75

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3233203

Name:
2-Amino-8-((2-oxo-2-(p-tolyl)ethyl)thio)-1H-purin-6(7H)-one

Mol. Formula:
C14H13N5O2S

M.W.:
315.36

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
117.52

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3233202

Name:
4-((2-amino-6-oxo-6,7-dihydro-1H-purin-8-ylthio)methyl)benzonitrile

Mol. Formula:
C13H10N6OS

M.W.:
298.33

9 activity values