Compounds

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
78.72

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4105109

Name:
6-(2-bromophenyl)-3-(pyridin-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Mol. Formula:
C14H8BrN5S

M.W.:
358.22

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
55.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4104868

Name:
5-methyl-3-phenyl-6-(4-(pyrrolidin-1-ylmethyl)phenyl)isoxazolo[5,4-d]pyrimiShow More⌵

Mol. Formula:
C23H22N4O2

M.W.:
386.46

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
64.16

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4104690

Name:
6-(4-chlorophenyl)-3-(pyridin-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazolShow More⌵

Mol. Formula:
C14H8ClN5S

M.W.:
313.77

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
55.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4104559

Name:
4-chloro-2-phenyl-5-(piperazin-1-yl)pyridazin-3(2H)-one

Mol. Formula:
C14H15ClN4O

M.W.:
290.75

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
50.16

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA4103759

Name:
6-(4-(allyloxy)phenyl)-3-(pyridin-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiShow More⌵

Mol. Formula:
C17H13N5OS

M.W.:
335.39

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
65.20

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4103439

Name:
2-(5-methyl-1-p-tolyl-1H-1,2,3-triazol-4-yl)-5-o-tolyl-1,3,4-oxadiazole

Mol. Formula:
C19H17N5O

M.W.:
331.38

Type:
Small molecule

AlogP:
3.91

Polar Surface Area:
69.63

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4102948

Name:
2-(4-Fluorophenethyl)-2-(6-(4-(o-tolylsulfonyl)piperazin-1-yl)-pyridazin-3-Show More⌵

Mol. Formula:
C26H31FN4O4S

M.W.:
514.62

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
106.86

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4102938

Name:
6-(5-methyl-1H-pyrazol-3-yl)-3-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4Show More⌵

Mol. Formula:
C11H8N6S2

M.W.:
288.36

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
71.76

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4102676

Name:
6-(naphthalen-1-yl)-3-(pyridin-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoShow More⌵

Mol. Formula:
C18H11N5S

M.W.:
329.39

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
55.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4102312

Name:
3-(pyridin-2-yl)-6-o-tolyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Mol. Formula:
C15H11N5S

M.W.:
293.36

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
55.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4102265

Name:
6-(2-methylquinolin-4-yl)-3-(pyridin-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiShow More⌵

Mol. Formula:
C18H12N6S

M.W.:
344.40

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
68.86

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4102002

Name:
3-(3-methoxyphenyl)-6-(pyridin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoShow More⌵

Mol. Formula:
C15H11N5OS

M.W.:
309.35

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
65.20

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4101775

Name:
6-(3-bromophenyl)-3-(pyridin-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Mol. Formula:
C14H8BrN5S

M.W.:
358.22

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
55.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4101476

Name:
6-(4-methoxyphenyl)-3-(pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoShow More⌵

Mol. Formula:
C15H11N5OS

M.W.:
309.35

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
65.20

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4101470

Name:
Benzyl 6-(4-(o-Tolylsulfonyl)piperazin-1-yl)pyridazine-3-carboxylate

Mol. Formula:
C23H24N4O4S

M.W.:
452.54

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
92.70

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4101350

Name:
3-(pyridin-2-yl)-6-p-tolyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Mol. Formula:
C15H11N5S

M.W.:
293.36

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
55.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4101233

Name:
(4-(3-(ethylamino)-4-nitrophenyl)piperazin-1-yl)(thiophen-2-yl)methanone

Mol. Formula:
C17H20N4O3S

M.W.:
360.44

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
78.72

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4100482

Name:
N-Benzyl-1-(6-(4-(o-tolylsulfonyl)piperazin-1-yl)pyridazin-3-yl)-methanaminShow More⌵

Mol. Formula:
C23H27N5O2S

M.W.:
437.57

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
78.43

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4100320

Name:
8-benzyl-1,3,6,7-tetramethyl-1H-imidazo[1,2-f]purine-2,4(3H,8H)-dione

Mol. Formula:
C18H19N5O2

M.W.:
337.38