Compounds

ALA4293440

Name:
2beta-D-(6'-O-vanilloyl)-glucopyranosyloxymethy-4-hydroxy-2(E)-butenenitrilShow More⌵

Mol. Formula:
C19H23NO10

M.W.:
425.39

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
-1.18

Polar Surface Area:
178.93

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4281262

Name:
2beta-D-(6'-O-phydroxybenzoyl)glucopyranosyloxymethy-4-hydroxy-2(E)-butenenShow More⌵

Mol. Formula:
C18H21NO9

M.W.:
395.36

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
-1.18

Polar Surface Area:
169.70

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4104085

Name:
tert-Butyl 4-(3-(4-Fluorophenyl)-7-hydroxy-2-methylpyrazolo-[1,5-a]pyrimidiShow More⌵

Mol. Formula:
C24H29FN4O3

M.W.:
440.52

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.84

Polar Surface Area:
79.96

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4098934

Name:
5-(1-((2,6-Difluorophenyl)sulfonyl)-4-methylpiperidin-4-yl)-2-methyl-3-(4-nShow More⌵

Mol. Formula:
C25H23F2N5O5S

M.W.:
543.55

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
130.94

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4098792

Name:
1-(4-(3-(4-Fluorophenyl)-7-hydroxy-2-methylpyrazolo[1,5-a]-pyrimidin-5-yl)pShow More⌵

Mol. Formula:
C23H27FN4O2

M.W.:
410.49

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
70.73

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4096334

Name:
2-(3,4-Dimethoxyphenyl)-1-(4-(7-hydroxy-2-methyl-3-(4-nitrophenyl)pyrazolo[Show More⌵

Mol. Formula:
C29H31N5O6

M.W.:
545.60

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.46

Polar Surface Area:
132.33

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4091195

Name:
1-(4-(3-(4-Fluorophenyl)-7-hydroxy-2-methylpyrazolo[1,5-a]-pyrimidin-5-yl)-Show More⌵

Mol. Formula:
C22H25FN4O2

M.W.:
396.47

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
70.73

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4088623

Name:
tert-Butyl 4-(3-(4-Chlorophenyl)-7-hydroxy-2-methylpyrazolo-[1,5-a]pyrimidiShow More⌵

Mol. Formula:
C23H27ClN4O3

M.W.:
442.95

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.18

Polar Surface Area:
79.96

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

pyrazolopyrimidine 4n

Name:
Ethyl 4-(7-Hydroxy-2-methyl-3-(4-(trifluoromethyl)phenyl)-pyrazolo[1,5-a]pyShow More⌵

Mol. Formula:
C22H23F3N4O3

M.W.:
448.45

21 activity values

12 unique targets

Type:
Small molecule

AlogP:
4.77

Polar Surface Area:
79.96

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4080748

Name:
1-(4-(3-(4-Fluorophenyl)-7-hydroxy-2-methylpyrazolo[1,5-a]-pyrimidin-5-yl)pShow More⌵

Mol. Formula:
C21H23FN4O2

M.W.:
382.44

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.67

Polar Surface Area:
70.73

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4079835

Name:
Ethyl 4-(7-Hydroxy-2-methyl-3-(4-nitrophenyl)pyrazolo[1,5-a]-pyrimidin-5-ylShow More⌵

Mol. Formula:
C21H23N5O5

M.W.:
425.45

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.65

Polar Surface Area:
123.10

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4069075

Name:
Ethyl 4-(7-Hydroxy-2-methyl-3-(4-nitrophenyl)pyrazolo[1,5-a]-pyrimidin-5-ylShow More⌵

Mol. Formula:
C22H25N5O5

M.W.:
439.47

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
123.10

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4060400

Name:
Benzyl 4-(3-(4-Fluorophenyl)-7-hydroxy-2-methylpyrazolo[1,5-a]pyrimidin-5-yShow More⌵

Mol. Formula:
C26H25FN4O3

M.W.:
460.51

21 activity values

13 unique targets

Type:
Small molecule

AlogP:
5.07

Polar Surface Area:
79.96

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4060387

Name:
Benzyl 4-(3-(4-Chlorophenyl)-7-hydroxy-2-methylpyrazolo[1,5-a]pyrimidin-5-yShow More⌵

Mol. Formula:
C26H25ClN4O3

M.W.:
476.96

15 activity values

11 unique targets

Type:
Small molecule

AlogP:
5.58

Polar Surface Area:
79.96

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1867730

Name:
SID99344402

Mol. Formula:
C16H14F6N2O2

M.W.:
380.29

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
16.13

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1866172

Name:
SID97362179

Mol. Formula:
C18H19F6N3O4

M.W.:
455.36

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
28.16

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.81

DETAILS