Compounds

ALA4295247

Name:
2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-N-((3-nitro-4-(((tetrahydro-2H-pyranShow More⌵

Mol. Formula:
C48H61N7O11S

M.W.:
944.12

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
7.37

Polar Surface Area:
208.95

HBA:
15

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA4292460

Name:
2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-(((3R,5aS,6R,8aS,12aR)-3,6-dimeShow More⌵

Mol. Formula:
C46H52F3N7O11S

M.W.:
968.02

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
7.40

Polar Surface Area:
208.95

HBA:
15

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA4130298

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(4-phenylbutoxy)-1H-1,2,4-triazol-1Show More⌵

Mol. Formula:
C26H23Cl3N4O2

M.W.:
529.86

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.82

Polar Surface Area:
69.04

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4130220

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(hexyloxy)-1H-1,2,4-triazol-1-yl)phShow More⌵

Mol. Formula:
C22H23Cl3N4O2

M.W.:
481.81

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.38

Polar Surface Area:
69.04

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4130105

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-hydroxy-1H-1,2,4-triazol-1-yl)phenyShow More⌵

Mol. Formula:
C16H11Cl3N4O2

M.W.:
397.65

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
80.04

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4130082

Name:
1-(4-(2-Chloroacetamido)phenyl)-5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yShow More⌵

Mol. Formula:
C18H13Cl3N4O3

M.W.:
439.69

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
86.11

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4129963

Name:
2-Chloro-N-(4-(3-(2-methoxyethoxy)-5-(thiophen-2-yl)-1H-1,2,4-triazol-1-yl)Show More⌵

Mol. Formula:
C17H17ClN4O3S

M.W.:
392.87

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
78.27

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4129879

Name:
N-(4-(5-(3,4-Dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-1-yl)phenShow More⌵

Mol. Formula:
C19H18Cl2N4O3

M.W.:
421.28

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
78.27

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4129820

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2-hydroxyethoxy)-1H-1,2,4-triazol-Show More⌵

Mol. Formula:
C18H15Cl3N4O3

M.W.:
441.70

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
89.27

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4129819

Name:
2-Chloro-N-(4-(3-(3,4-dichlorophenyl)-5-(2-methoxyethoxy)-1H-pyrazol-1-yl)pShow More⌵

Mol. Formula:
C20H18Cl3N3O3

M.W.:
454.74

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.05

Polar Surface Area:
65.38

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4129714

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-((2-methoxyethyl)amino)-1H-1,2,4-trShow More⌵

Mol. Formula:
C19H18Cl3N5O2

M.W.:
454.75

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
81.07

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4129713

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2-(2-methoxyethoxy)ethoxy)-1H-1,2,Show More⌵

Mol. Formula:
C21H21Cl3N4O4

M.W.:
499.78

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.46

Polar Surface Area:
87.50

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4129680

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2-ethoxyethoxy)-1H-1,2,4-triazol-1Show More⌵

Mol. Formula:
C20H19Cl3N4O3

M.W.:
469.76

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.83

Polar Surface Area:
78.27

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4129543

Name:
2-Chloro-N-(4-(5-(2,4-dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-Show More⌵

Mol. Formula:
C19H17Cl3N4O3

M.W.:
455.73

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
78.27

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4129452

Name:
N-(4-(3-(Allyloxy)-5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-1-yl)phenyl)-2-cShow More⌵

Mol. Formula:
C19H15Cl3N4O2

M.W.:
437.71

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.98

Polar Surface Area:
69.04

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4129327

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2-(1-methyl-1H-indol-3-yl)ethoxy)-Show More⌵

Mol. Formula:
C27H22Cl3N5O2

M.W.:
554.87

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.53

Polar Surface Area:
73.97

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4129322

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2-(methylthio)ethoxy)-1H-1,2,4-triShow More⌵

Mol. Formula:
C19H17Cl3N4O2S

M.W.:
471.80

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.16

Polar Surface Area:
69.04

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4129292

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(3-methoxypropoxy)-1H-1,2,4-triazolShow More⌵

Mol. Formula:
C20H19Cl3N4O3

M.W.:
469.76

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.83

Polar Surface Area:
78.27

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4129246

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2,3-dihydroxypropoxy)-1H-1,2,4-triShow More⌵

Mol. Formula:
C19H17Cl3N4O4

M.W.:
471.73

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
109.50

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4129194

Name:
2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2-(2-phenoxyethoxy)ethoxy)-1H-1,2,Show More⌵

Mol. Formula:
C26H23Cl3N4O4

M.W.:
561.85

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.89

Polar Surface Area:
87.50

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.17

DETAILS