Compounds

ALA5207346

Name:
1-(3-chloro-2-((methylamino)methyl)benzyl)-2-thioxo-2,3-dihydro-1H-pyrrolo[Show More⌵

Mol. Formula:
C15H15ClN4OS

M.W.:
334.83

11 activity values

5 unique targets

Type:
---

AlogP:
2.81

Polar Surface Area:
65.61

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5205410

Name:
1-(4-Chloro-2-((methylamino)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pShow More⌵

Mol. Formula:
C15H15ClN4OS

M.W.:
334.83

17 activity values

7 unique targets

Type:
---

AlogP:
2.81

Polar Surface Area:
65.61

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5200638

Name:
3-(4-fluorobenzyl)-2-thioxo-2,3-dihydro-1H-purin-6(7H)-one

Mol. Formula:
C12H9FN4OS

M.W.:
276.30

7 activity values

3 unique targets

Type:
---

AlogP:
1.97

Polar Surface Area:
66.47

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA5200597

Name:
(S)-1-(2-(1-aminoethyl)-4-chlorobenzyl)-2-thioxo-2,3-dihydro-1H-pyrrolo[3,2Show More⌵

Mol. Formula:
C15H15ClN4OS

M.W.:
334.83

11 activity values

5 unique targets

Type:
---

AlogP:
3.11

Polar Surface Area:
79.60

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5200126

Name:
(R/S)-1-(4-chloro-2-(1-(methylamino)ethyl)benzyl)-2-thioxo-1,2,3,5-tetrahydShow More⌵

Mol. Formula:
C16H17ClN4OS

M.W.:
348.86

11 activity values

5 unique targets

Type:
---

AlogP:
3.37

Polar Surface Area:
65.61

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5197968

Name:
1-(2-(Amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,Show More⌵

Mol. Formula:
C20H18N4OS

M.W.:
362.46

13 activity values

5 unique targets

Type:
---

AlogP:
3.48

Polar Surface Area:
79.60

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5197383

Name:
1-(4-Chloro-2-(((2,2,2-trifluoroethyl)amino)methyl)benzyl)-2-thioxo-1,2,3,5Show More⌵

Mol. Formula:
C19H23ClN4OS

M.W.:
390.94

11 activity values

5 unique targets

Type:
---

AlogP:
4.22

Polar Surface Area:
65.61

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA5186129

Name:
1-(5-chloro-2-((methylamino)methyl)benzyl)-2-thioxo-2,3-dihydro-1H-pyrrolo[Show More⌵

Mol. Formula:
C15H15ClN4OS

M.W.:
334.83

11 activity values

5 unique targets

Type:
---

AlogP:
2.81

Polar Surface Area:
65.61

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5185576

Name:
1-(2-(azetidin-1-ylmethyl)benzyl)-2-thioxo-2,3-dihydro-1H-pyrrolo[3,2-d]pyrShow More⌵

Mol. Formula:
C17H18N4OS

M.W.:
326.43

11 activity values

5 unique targets

Type:
---

AlogP:
2.64

Polar Surface Area:
56.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA5182747

Name:
1-(2-((isopropylamino)methyl)benzyl)-2-thioxo-2,3-dihydro-1H-pyrrolo[3,2-d]Show More⌵

Mol. Formula:
C17H20N4OS

M.W.:
328.44

11 activity values

5 unique targets

Type:
---

AlogP:
2.93

Polar Surface Area:
65.61

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5181827

Name:
3-(2-((isopropylamino)methyl)benzyl)-2-thioxo-2,3-dihydro-1H-purin-6(7H)-onShow More⌵

Mol. Formula:
C16H19N5OS

M.W.:
329.43

11 activity values

5 unique targets

Type:
---

AlogP:
2.33

Polar Surface Area:
78.50

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5181350

Name:
(R)-3-(2-(1-aminoethyl)-4-chlorobenzyl)-2-thioxo-2,3-dihydro-1H-purin-6-(7HShow More⌵

Mol. Formula:
C14H14ClN5OS

M.W.:
335.82

20 activity values

11 unique targets

Type:
---

AlogP:
2.50

Polar Surface Area:
92.49

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5175091

Name:
N-(5-chloro-2-((4-oxo-2-thioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidiShow More⌵

Mol. Formula:
C16H15ClN4O2S

M.W.:
362.84

11 activity values

5 unique targets

Type:
---

AlogP:
2.72

Polar Surface Area:
82.68

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5172456

Name:
1-(2-(aminomethyl)-4-chlorobenzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3Show More⌵

Mol. Formula:
C14H13ClN4OS

M.W.:
320.81

24 activity values

11 unique targets

Type:
---

AlogP:
2.55

Polar Surface Area:
79.60

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

mitiperstat

Name:
MITIPERSTAT

Mol. Formula:
C15H15ClN4OS

M.W.:
334.83

40 activity values

13 unique targets

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
79.60

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4878518

Name:
7-((1-(3-benzylbenzyl)-1H-pyrazol-3-yl)methyl)-3H-[1,2,3]triazolo[4,5-b]pyrShow More⌵

Mol. Formula:
C23H21N7

M.W.:
395.47

4 activity values

3 unique targets

Type:
Unknown

AlogP:
3.36

Polar Surface Area:
98.30

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4878307

Name:
NA

Mol. Formula:
C26H26N8O

M.W.:
466.55

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.38

Polar Surface Area:
119.56

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4877615

Name:
NA

Mol. Formula:
C26H26N8O

M.W.:
466.55

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.38

Polar Surface Area:
119.56

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4877407

Name:
(S)-7-((1-(3-(pyrrolidin-3-yloxy)benzyl)-1H-pyrazol-3-yl)methyl)-3H-[1,2,3]Show More⌵

Mol. Formula:
C20H22N8O

M.W.:
390.45

4 activity values

3 unique targets

Type:
Unknown

AlogP:
1.51

Polar Surface Area:
119.56

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4877383

Name:
NA

Mol. Formula:
C26H26N8O

M.W.:
466.55

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.64

Polar Surface Area:
119.56

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.34

DETAILS