Compounds

Type:
Unknown

AlogP:
2.89

Polar Surface Area:
86.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4570191

Name:
2-((2S)-Piperidin-2-yl)-6-(3-(trifluoromethyl)-1H-
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Mol. Formula:
C15H15ClF3N5OS

M.W.:
405.83

12 activity values

6 unique targets

Type:
Unknown

AlogP:
3.21

Polar Surface Area:
86.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4569914

Name:
6-(3-Methyl-1H-pyrazol-4-yl)-2-((2S,3S)-3-methylpy
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Mol. Formula:
C15H19Cl2N5OS

M.W.:
388.32

Type:
Unknown

AlogP:
2.35

Polar Surface Area:
86.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4529213

Name:
2-((2S)-Azepan-2-yl)-6-(3-methyl-1H-pyrazol-4-yl)t
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Mol. Formula:
C16H19N5OS

M.W.:
329.43

Type:
Unknown

AlogP:
2.89

Polar Surface Area:
86.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4745322

Name:
4-[(9H-Purin-6-ylthio)methyl]-benzenemethanol

Mol. Formula:
C13H12N4OS

M.W.:
272.33

Type:
Unknown

AlogP:
2.14

Polar Surface Area:
74.69

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4744159

Name:
4-((9H-purin-6-ylthio)methyl)benzonitrile

Mol. Formula:
C13H9N5S

M.W.:
267.32

Type:
Unknown

AlogP:
2.52

Polar Surface Area:
78.25

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4776236

Name:
9-[2-(trifluoromethyl)benzyl]-6-[(2-(trifluorometh
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Mol. Formula:
C21H14F6N4S

M.W.:
468.43

Type:
Unknown

AlogP:
6.20

Polar Surface Area:
43.60

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4764259

Name:
9-(4-chlorophenethyl)-6-[(4-chlorophenethyl)thio]-
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Mol. Formula:
C20H16Cl2N4S

M.W.:
415.35

Type:
Unknown

AlogP:
5.52

Polar Surface Area:
43.60

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4763745

Name:
9-(2-chlorophenethyl)-6-[(2-chlorophenethyl)thio]-
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Mol. Formula:
C20H16Cl2N4S

M.W.:
415.35

Type:
Unknown

AlogP:
5.52

Polar Surface Area:
43.60

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4761066

Name:
9-(2-chlorobenzyl)-6-[(2-chlorobenzyl)thio]-9H-pur
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Mol. Formula:
C19H14Cl2N4S

M.W.:
401.32

Type:
Unknown

AlogP:
5.47

Polar Surface Area:
43.60

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4760791

Name:
6-(4-bromophenylthio)-9H-purine

Mol. Formula:
C11H7BrN4S

M.W.:
307.18

Type:
Unknown

AlogP:
3.27

Polar Surface Area:
54.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4572218

Name:
2-((2R)-1-Azabicyclo[2.2.2]oct-2-yl)-6-(3-methyl-1
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Cas Number:
1330782-69-8

Mol. Formula:
C17H19N5OS

M.W.:
341.44

Type:
Unknown

AlogP:
2.84

Polar Surface Area:
77.67

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4758430

Name:
6[3-(Fluorobenzyl)thio]-9H-purine

Cas Number:
73972-54-0

Mol. Formula:
C12H9FN4S

M.W.:
260.30

Type:
Unknown

AlogP:
2.78

Polar Surface Area:
54.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4756665

Name:
6-[(3-Chlorophenethyl)thio]-9H-purine

Mol. Formula:
C13H11ClN4S

M.W.:
290.78

Type:
Unknown

AlogP:
3.34

Polar Surface Area:
54.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4755966

Name:
9-benzyl-6-(benzylthio)-9H-purine

Cas Number:
21186-46-9

Mol. Formula:
C19H16N4S

M.W.:
332.43

Type:
Unknown

AlogP:
4.17

Polar Surface Area:
43.60

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4778242

Name:
6-[(4-(Methylthio)benzyl)thio]-9H-purine

Mol. Formula:
C13H12N4S2

M.W.:
288.40

Type:
Unknown

AlogP:
3.37

Polar Surface Area:
54.46

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4776786

Name:
6-[(2-(Trifluoromethyl)benzyl)thio]-9H-purine

Mol. Formula:
C13H9F3N4S

M.W.:
310.30

Type:
Unknown

AlogP:
3.66

Polar Surface Area:
54.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4776679

Name:
4-[(3-Bromobenzyl)thio]thieno[2,3-d]pyrimidine

Mol. Formula:
C13H9BrN2S2

M.W.:
337.27

Type:
Unknown

AlogP:
4.75

Polar Surface Area:
25.78

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4589689

Name:
6-(3-Methyl-1H-pyrazol-4-yl)-2-[(2S)-1-methylpyrro
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Mol. Formula:
C15H19Cl2N5OS

M.W.:
388.32

Type:
Unknown

AlogP:
2.45

Polar Surface Area:
77.67

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4781617

Name:
2-(9H-purin-6-ylthio)-1-(4-bromophenyl)ethanone

Mol. Formula:
C13H9BrN4OS

M.W.:
349.21