Compounds

Type:
Small molecule

AlogP:
10.82

Polar Surface Area:
223.70

HBA:
12

HBD:
6

#RO5 Violations:
4

#Rotatable Bonds:
25

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA2018901

Name:
N1,N8-Bis(4-amino-1-(4-(aminomethyl)benzyl)-2-buty
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Mol. Formula:
C52H62N12O2

M.W.:
887.15

Type:
Small molecule

AlogP:
9.26

Polar Surface Area:
223.70

HBA:
12

HBD:
6

#RO5 Violations:
4

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA2018900

Name:
N1,N6-bis(4-amino-1-(4-(aminomethyl)benzyl)-2-buty
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Mol. Formula:
C50H58N12O2

M.W.:
859.10

Type:
Small molecule

AlogP:
8.48

Polar Surface Area:
223.70

HBA:
12

HBD:
6

#RO5 Violations:
4

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA2018899

Name:
1-(4-(Aminomethyl)benzyl)-2-butyl-1H-imidazo[4,5-c
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Mol. Formula:
C22H26N6

M.W.:
374.49

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
108.77

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2018898

Name:
1-(4-(Aminomethyl)benzyl)-2-butyl-8-nitro-1H-imida
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Mol. Formula:
C22H24N6O2

M.W.:
404.47

Type:
Small molecule

AlogP:
3.92

Polar Surface Area:
125.89

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2018897

Name:
N1,N12-bis(4-((4-amino-2-butyl-1H-imidazo[4,5-c]qu
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Mol. Formula:
C56H68N10O2

M.W.:
913.23

Type:
Small molecule

AlogP:
11.26

Polar Surface Area:
171.66

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
25

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA2018896

Name:
N1,N8-Bis(4-((4-amino-2-butyl-1H-imidazo[4,5-c]qui
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Mol. Formula:
C52H60N10O2

M.W.:
857.12

Type:
Small molecule

AlogP:
9.70

Polar Surface Area:
171.66

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2018895

Name:
N1,N12-bis(1-benzyl-2-butyl-1H-imidazo[4,5-c]quino
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Mol. Formula:
C54H66N8

M.W.:
827.18

Type:
Small molecule

AlogP:
13.69

Polar Surface Area:
85.48

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
25

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA2018894

Name:
N1,N10-bis(1-benzyl-2-butyl-1H-imidazo[4,5-c]quino
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Mol. Formula:
C52H62N8

M.W.:
799.12

Type:
Small molecule

AlogP:
12.91

Polar Surface Area:
85.48

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA2018893

Name:
N1,N8-Bis(1-benzyl-2-butyl-1Himidazo[4,5-c]quinoli
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Mol. Formula:
C50H58N8

M.W.:
771.07

Type:
Small molecule

AlogP:
12.13

Polar Surface Area:
85.48

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2018892

Name:
N1,N4-bis(1-benzyl-2-butyl-1H-imidazo[4,5-c]quinol
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Mol. Formula:
C46H50N8

M.W.:
714.96

Type:
Small molecule

AlogP:
10.57

Polar Surface Area:
85.48

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA2018891

Name:
2,2'-(decane-1,10-diyl)bis(1-benzyl-1H-imidazo[4,5
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Mol. Formula:
C44H46N8

M.W.:
686.91

Type:
Small molecule

AlogP:
9.65

Polar Surface Area:
113.46

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2018890

Name:
2,2'-(Hexane-1,6-diyl)bis(1-benzyl-1H-imidazo[4,5-
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Mol. Formula:
C40H38N8

M.W.:
630.80

Type:
Small molecule

AlogP:
8.09

Polar Surface Area:
113.46

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA2018889

Name:
2,2'-(butane-1,4-diyl)bis(1-benzyl-1H-imidazo[4,5-
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Mol. Formula:
C38H34N8

M.W.:
602.75

Type:
Small molecule

AlogP:
7.31

Polar Surface Area:
113.46

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA2018888

Name:
2,2'-(Propane-1,3-diyl)bis(1-benzyl-1H-imidazo[4,5
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Mol. Formula:
C37H32N8

M.W.:
588.72

19 activity values

Type:
Small molecule

AlogP:
6.92

Polar Surface Area:
113.46

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA2018887

Name:
N1,N6-bis(4-((4-amino-2-butyl-1H-imidazo[4,5-c]qui
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Mol. Formula:
C50H56N10O2

M.W.:
829.07

Type:
Small molecule

AlogP:
8.92

Polar Surface Area:
171.66

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA4105555

Name:
6,7-Bis((3-fluoro-4-methoxybenzyl)oxy)-2,2-dimethy
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Mol. Formula:
C27H28F2O6

M.W.:
486.51

Type:
Small molecule

AlogP:
5.73

Polar Surface Area:
66.38

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4104674

Name:
2,2-Dimethyl-7-((4-nitrobenzyl)oxy)-2H-chromen-6-o
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Mol. Formula:
C18H17NO5

M.W.:
327.34

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
81.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4103594

Name:
2,2-Diethyl-6,7-bis((4-nitrobenzyl)oxy)-2H-chromen
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Mol. Formula:
C27H26N2O7

M.W.:
490.51

Type:
Small molecule

AlogP:
6.63

Polar Surface Area:
113.97

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4102184

Name:
6,7-Bis((3-fluoro-4-nitrobenzyl)oxy)-2,2-dimethylc
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Mol. Formula:
C25H22F2N2O8

M.W.:
516.45