Compounds

5 unique targets

Type:
---

AlogP:
2.47

Polar Surface Area:
83.96

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA5202949

Name:
(R)-1-(5-((Ethyl(4-fluorophenyl)amino)methyl)thiophene-2-carbonyl)pyrrolidiShow More⌵

Mol. Formula:
C19H20FN3OS

M.W.:
357.45

6 activity values

3 unique targets

Type:
---

AlogP:
4.04

Polar Surface Area:
47.34

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA5209119

Name:
N-(6-(3-hydroxyprop-1-yn-1-yl)-2,3-dioxo-3,4-dihydroquinoxalin-1(2H)-yl)benShow More⌵

Mol. Formula:
C18H13N3O4

M.W.:
335.32

5 unique targets

Type:
---

AlogP:
0.42

Polar Surface Area:
104.19

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5180445

Name:
(1S,2R)-2-(7-chloro-2-((5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl)methylShow More⌵

Mol. Formula:
C17H10Cl2F3N5O

M.W.:
428.20

2 unique targets

Type:
---

AlogP:
3.89

Polar Surface Area:
75.98

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5173718

Name:
N-(6-(4-hydroxybut-1-yn-1-yl)-2,3-dioxo-3,4-dihydroquinoxalin-1(2H)-yl)benzShow More⌵

Mol. Formula:
C19H15N3O4

M.W.:
349.35

3 activity values

3 unique targets

Type:
---

AlogP:
0.81

Polar Surface Area:
104.19

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5171984

Name:
(1S,2R)-2-(7-((5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-5-oxo-2Show More⌵

Mol. Formula:
C16H8ClF6N5OS

M.W.:
467.78

2 unique targets

Type:
---

AlogP:
4.32

Polar Surface Area:
75.98

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4556711

Name:
(R,S)-2-Amino-3-(4-hydroxy-1-propyl-1H-1,2,3-triazol-5-yl)propanoic Acid

Mol. Formula:
C8H14N4O3

M.W.:
214.22

14 activity values

11 unique targets

Type:
Unknown

AlogP:
-0.65

Polar Surface Area:
114.26

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4218628

Name:
6,6'-(Ethane-1,2-diyl)bis(4-cyclopropyl-3,4-dihydro-2H-1,2,4-benzothiadiaziShow More⌵

Mol. Formula:
C22H26N4O4S2

M.W.:
474.61

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
98.82

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4206883

Name:
4,6-Dimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-1,1-Dioxide

Mol. Formula:
C9H12N2O2S

M.W.:
212.27

Type:
Small molecule

AlogP:
0.68

Polar Surface Area:
49.41

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA4206371

Name:
4-Cyclopropyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-1,1-Dioxide

Mol. Formula:
C11H14N2O2S

M.W.:
238.31

Type:
Small molecule

AlogP:
1.21

Polar Surface Area:
49.41

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.80

DETAILS

ALA4202524

Name:
6,6'-(Ethane-1,2-diyl)bis(4-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine-1,Show More⌵

Mol. Formula:
C18H22N4O4S2

M.W.:
422.53

Type:
Small molecule

AlogP:
0.84

Polar Surface Area:
98.82

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4100668

Name:
4-Cyclopropyl-7-phenoxy-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxide

Mol. Formula:
C16H16N2O3S

M.W.:
316.38

Type:
Small molecule

AlogP:
2.70

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.95

DETAILS

ALA4097333

Name:
6-(4-Amino-phenyl)-8-(3-bromo-4,5-dihydro-isoxazol-5-yl)-2,3,8,10-tetrahydrShow More⌵

Mol. Formula:
C20H17BrN4O4

M.W.:
457.28

4 activity values

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
98.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4092527

Name:
4-Methyl-7-phenoxy-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxide

Mol. Formula:
C14H14N2O3S

M.W.:
290.34

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA4091984

Name:
4-Cyclopropyl-7-(3-methoxyphenoxy)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,Show More⌵

Mol. Formula:
C17H18N2O4S

M.W.:
346.41

2 unique targets

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA4091590

Name:
4-Methyl-7-(2-methylphenoxy)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-DioxShow More⌵

Mol. Formula:
C15H16N2O3S

M.W.:
304.37

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA4089172

Name:
4-Methyl-7-(4-methoxyphenoxy)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-DioShow More⌵

Mol. Formula:
C15H16N2O4S

M.W.:
320.37

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA4088629

Name:
6-(4-Amino-3-methyl-phenyl)-8-(3-bromo-4,5-dihydro-isoxazol-5-ylmethyl)-2,3Show More⌵

Mol. Formula:
C22H21BrN4O4

M.W.:
485.34

4 activity values

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
98.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4084231

Name:
4-Cyclopropyl-7-(4-methylphenoxy)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1Show More⌵

Mol. Formula:
C17H18N2O3S

M.W.:
330.41

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA4083809

Name:
4-Methyl-7-(4-methylphenoxy)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-DioxShow More⌵

Mol. Formula:
C15H16N2O3S

M.W.:
304.37