Compounds

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
75.52

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA218351

Name:
1-(4-methoxybenzyl)-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-5-propylShow More⌵

Mol. Formula:
C29H40N6O3

M.W.:
520.68

Type:
Small molecule

AlogP:
3.63

Polar Surface Area:
84.75

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA220754

Name:
1-(4-methoxybenzyl)-N-(5-(4-(2-methoxyphenyl)piperazin-1-yl)pentyl)-5-methyShow More⌵

Mol. Formula:
C28H38N6O3

M.W.:
506.65

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
84.75

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA221866

Name:
1-(4-methoxybenzyl)-N-(5-(4-(2,3-dichlorophenyl)piperazin-1-yl)pentyl)-5-meShow More⌵

Mol. Formula:
C27H34Cl2N6O2

M.W.:
545.52

Type:
Small molecule

AlogP:
4.67

Polar Surface Area:
75.52

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA221898

Name:
3-((4-(4-ethynylphenyl)piperazin-1-yl)methyl)-3,3a-dihydropyrazolo[1,5-a]pyShow More⌵

Mol. Formula:
C20H22N4

M.W.:
318.42

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
22.08

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA221651

Name:
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-6-ethynylbenzo[b]thiophenShow More⌵

Mol. Formula:
C25H25Cl2N3OS

M.W.:
486.47

Type:
Small molecule

AlogP:
5.52

Polar Surface Area:
35.58

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA218260

Name:
5-cyano-N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)benzo[b]thiophene-Show More⌵

Mol. Formula:
C24H24Cl2N4OS

M.W.:
487.46

Type:
Small molecule

AlogP:
5.41

Polar Surface Area:
59.37

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA437525

Name:
1-(4-methoxybenzyl)-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-5-methylShow More⌵

Mol. Formula:
C27H36N6O3

M.W.:
492.62

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
84.75

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA218370

Name:
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-5-(trifluoromethyl)benzo[Show More⌵

Mol. Formula:
C24H24Cl2F3N3OS

M.W.:
530.44

Type:
Small molecule

AlogP:
6.56

Polar Surface Area:
35.58

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA218607

Name:
1-benzyl-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-5-propyl-1H-1,2,3-tShow More⌵

Mol. Formula:
C28H38N6O2

M.W.:
490.65

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
75.52

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA425285

Name:
1-benzyl-N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-5-propyl-1H-1,2,Show More⌵

Mol. Formula:
C27H34Cl2N6O

M.W.:
529.52

Type:
Small molecule

AlogP:
4.92

Polar Surface Area:
66.29

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA220702

Name:
5-bromo-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-cShow More⌵

Mol. Formula:
C24H28BrN3O2S

M.W.:
502.48

Type:
Small molecule

AlogP:
5.00

Polar Surface Area:
44.81

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA221587

Name:
1-benzyl-N-(5-(4-(2-methoxyphenyl)piperazin-1-yl)pentyl)-5-methyl-1H-1,2,3-Show More⌵

Mol. Formula:
C27H36N6O2

M.W.:
476.63

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
75.52

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA221897

Name:
1-benzyl-N-(5-(4-(2,3-dichlorophenyl)piperazin-1-yl)pentyl)-5-methyl-1H-1,2Show More⌵

Mol. Formula:
C26H32Cl2N6O

M.W.:
515.49

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.66

Polar Surface Area:
66.29

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA221843

Name:
1-benzyl-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-5-methyl-1H-1,2,3-tShow More⌵

Mol. Formula:
C26H34N6O2

M.W.:
462.60

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
75.52

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA221129

Name:
1-(2-bromobenzyl)-N-(5-(4-(2-methoxyphenyl)piperazin-1-yl)pentyl)-5-propyl-Show More⌵

Mol. Formula:
C29H39BrN6O2

M.W.:
583.58

Type:
Small molecule

AlogP:
4.77

Polar Surface Area:
75.52

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA373873

Name:
1-benzyl-N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-5-methyl-1H-1,2,Show More⌵

Mol. Formula:
C25H30Cl2N6O

M.W.:
501.46

Type:
Small molecule

AlogP:
4.27

Polar Surface Area:
66.29

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA374537

Name:
6-cyano-N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)benzo[b]thiophene-Show More⌵

Mol. Formula:
C24H24Cl2N4OS

M.W.:
487.46