Compounds

ALA4802037

Name:
BI_5026

Mol. Formula:
C17H21F3N4O3S2

M.W.:
450.51

96 activity values

57 unique targets

Type:
Unknown

AlogP:
2.61

Polar Surface Area:
96.60

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4798160

Name:
(Z)-4-(4-((3-(4-(3-(4-Methylpiperazin-1-yl)propoxy)phenyl)-2,4-dioxothiazolShow More⌵

Mol. Formula:
C31H30N4O4S

M.W.:
554.67

26 activity values

5 unique targets

Type:
Unknown

AlogP:
5.61

Polar Surface Area:
86.11

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4792120

Name:
(Z)-5-(4-(4-Fluorophenoxy)benzylidene)-3-(4-(3-(4-methylpiperazin-1-yl)propShow More⌵

Mol. Formula:
C30H30FN3O4S

M.W.:
547.65

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.88

Polar Surface Area:
62.32

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4790170

Name:
(Z)-5-(4-(4-Cyanophenoxy)benzylidene)-3-(3-((5-(4-methylpiperazin-1-yl)pentShow More⌵

Mol. Formula:
C33H34N4O4S

M.W.:
582.73

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.39

Polar Surface Area:
86.11

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4785371

Name:
(Z)-5-(4-(4-Fluorophenoxy)benzylidene)-3-(3-((5-(4-methylpiperazin-1-yl)penShow More⌵

Mol. Formula:
C32H34FN3O4S

M.W.:
575.71

13 activity values

3 unique targets

Type:
Unknown

AlogP:
6.66

Polar Surface Area:
62.32

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4780092

Name:
(Z)-N-(4-(4-((3-(4-((5-(4-methylpiperazin-1-yl)pentyl)oxy)phenyl)-2,4-dioxoShow More⌵

Mol. Formula:
C34H38N4O5S

M.W.:
614.77

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.47

Polar Surface Area:
91.42

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4778479

Name:
Hematein

Mol. Formula:
C16H12O6

M.W.:
300.27

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.33

Polar Surface Area:
107.22

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4764685

Name:
(Z)-5-(4-(4-Chlorophenoxy)benzylidene)-3-(4-(5-(4-methylpiperazin-1-yl)pentShow More⌵

Mol. Formula:
C32H34ClN3O4S

M.W.:
592.16

1 activity values

1 unique targets

Type:
Unknown

AlogP:
7.17

Polar Surface Area:
62.32

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4763247

Name:
(Z)-5-(4-(4-Methylphenoxy)benzylidene)-3-(3-((5-(4-methylpiperazin-1-yl)penShow More⌵

Mol. Formula:
C33H37N3O4S

M.W.:
571.74

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.82

Polar Surface Area:
62.32

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4760095

Name:
(Z)-5-(4-(4-Aminophenoxy)benzylidene)-3-(4-(5-(4-methylpiperazin-1-yl)pentyShow More⌵

Mol. Formula:
C32H36N4O4S

M.W.:
572.73

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.10

Polar Surface Area:
88.34

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4757692

Name:
(Z)-5-(4-(4-Methoxyphenoxy)benzylidene)-3-(3-((5-(4-methylpiperazin-1-yl)peShow More⌵

Mol. Formula:
C33H37N3O5S

M.W.:
587.74

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.52

Polar Surface Area:
71.55

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4754915

Name:
(Z)-5-(4-(4-Aminophenoxy)benzylidene)-3-(3-((5-(4-methylpiperazin-1-yl)pentShow More⌵

Mol. Formula:
C32H36N4O4S

M.W.:
572.73

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.10

Polar Surface Area:
88.34

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4753837

Name:
(Z)-5-(4-(4-Bromophenoxy)benzylidene)-3-(4-(5-(4-methylpiperazin-1-yl)pentyShow More⌵

Mol. Formula:
C32H34BrN3O4S

M.W.:
636.61

1 activity values

1 unique targets

Type:
Unknown

AlogP:
7.28

Polar Surface Area:
62.32

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4752782

Name:
(Z)-5-(4-(4-Methylphenoxy)benzylidene)-3-(4-(5-(4-methylpiperazin-1-yl)pentShow More⌵

Mol. Formula:
C33H37N3O4S

M.W.:
571.74

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.82

Polar Surface Area:
62.32

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4751303

Name:
(Z)-5-(4-(4-Fluorophenoxy)benzylidene)-3-(4-(5-(4-methylpiperazin-1-yl)pentShow More⌵

Mol. Formula:
C32H34FN3O4S

M.W.:
575.71

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.66

Polar Surface Area:
62.32

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4750418

Name:
(Z)-5-(4-(4-Bromophenoxy)benzylidene)-3-(3-((5-(4-methylpiperazin-1-yl)pentShow More⌵

Mol. Formula:
C32H34BrN3O4S

M.W.:
636.61

1 activity values

1 unique targets

Type:
Unknown

AlogP:
7.28

Polar Surface Area:
62.32

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4750150

Name:
(Z)-5-(4-(4-Nitrophenoxy)benzylidene)-3-(3-((5-(4-methylpiperazin-1-yl)pentShow More⌵

Mol. Formula:
C32H34N4O6S

M.W.:
602.71

24 activity values

4 unique targets

Type:
Unknown

AlogP:
6.42

Polar Surface Area:
105.46

HBA:
9

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4748753

Name:
(Z)-5-(4-(4-Methoxyphenoxy)benzylidene)-3-(4-(5-(4-methylpiperazin-1-yl)penShow More⌵

Mol. Formula:
C33H37N3O5S

M.W.:
587.74

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.52

Polar Surface Area:
71.55

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4744861

Name:
(Z)-5-(4-(4-Chlorophenoxy)benzylidene)-3-(3-((5-(4-methylpiperazin-1-yl)penShow More⌵

Mol. Formula:
C32H34ClN3O4S

M.W.:
592.16

12 activity values

3 unique targets

Type:
Unknown

AlogP:
7.17

Polar Surface Area:
62.32

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4590548

Name:
3-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-5-phenyl-1H-indole-7-carboxamidShow More⌵

Mol. Formula:
C20H20N2O3S

M.W.:
368.46

16 activity values

5 unique targets

Type:
Unknown

AlogP:
3.23

Polar Surface Area:
93.02

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS