Compounds

Type:
Unknown

AlogP:
4.32

Polar Surface Area:
208.75

HBA:
16

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

KDU691

Name:
N-(4-chlorophenyl)-N-methyl-3-(4-(methylcarbamoyl)phenyl)imidazo[1,2-a]pyraShow More⌵

Mol. Formula:
C22H18ClN5O2

M.W.:
419.87

36 activity values

16 unique targets

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
79.60

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3325604

Name:
3-(4-(1H-pyrazol-5-yl)phenyl)-N-(4-cyanophenyl)-N-methylimidazo[1,2-a]pyrazShow More⌵

Mol. Formula:
C24H17N7O

M.W.:
419.45

4 activity values

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
102.97

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3325596

Name:
N-(4-cyanophenyl)-N-methyl-3-(4-(trifluoromethyl)phenyl)imidazo[1,2-a]pyridShow More⌵

Mol. Formula:
C23H15F3N4O

M.W.:
420.39

Type:
Small molecule

AlogP:
5.17

Polar Surface Area:
61.40

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3325595

Name:
3-(4-cyanophenyl)-N-methyl-N-phenylimidazo[1,2-a]pyridine-6-carboxamide

Mol. Formula:
C22H16N4O

M.W.:
352.40

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
61.40

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3274187

Name:
N4-(2-(benzyloxy)-6-methoxyquinolin-8-yl)pentane-1,4-diamine maleate

Mol. Formula:
C26H31N3O6

M.W.:
481.55

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
69.40

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3274185

Name:
N4-(2-(benzylthio)-6-methoxyquinolin-8-yl)pentane-1,4-diamine maleate

Mol. Formula:
C26H31N3O5S

M.W.:
497.62

Type:
Small molecule

AlogP:
5.08

Polar Surface Area:
60.17

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3274184

Name:
N4-(6-methoxy-2-(4-methoxybenzyloxy)quinolin-8-yl)pentane-1,4-diamine maleaShow More⌵

Mol. Formula:
C27H33N3O7

M.W.:
511.58

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
78.63

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3274183

Name:
N4-(2-(2,4-dichlorobenzyloxy)-6-methoxyquinolin-8-yl)pentane-1,4-diamine maShow More⌵

Mol. Formula:
C26H29Cl2N3O6

M.W.:
550.44

Type:
Small molecule

AlogP:
5.67

Polar Surface Area:
69.40

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3274182

Name:
N4-(2-(4-chlorobenzyloxy)-6-methoxyquinolin-8-yl)pentane-1,4-diamine maleatShow More⌵

Mol. Formula:
C26H30ClN3O6

M.W.:
515.99

Type:
Small molecule

AlogP:
5.02

Polar Surface Area:
69.40

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3274181

Name:
N4-(6-methoxy-2-(3-(trifluoromethyl)benzyloxy)quinolin-8-yl)pentane-1,4-diaShow More⌵

Mol. Formula:
C27H30F3N3O6

M.W.:
549.55

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
69.40

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3272374

Name:
N4-(6-methoxy-2-(4-(trifluoromethyl)benzyloxy)quinolin-8-yl)pentane-1,4-diaShow More⌵

Mol. Formula:
C27H30F3N3O6

M.W.:
549.55

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
69.40

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3273116

Name:
N4-(6-methoxy-4-(2-methylbutyl)quinolin-8-yl)pentane-1,4-diamine but-2-enedShow More⌵

Mol. Formula:
C24H35N3O5

M.W.:
445.56

5 activity values

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
60.17

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3273115

Name:
N4-(4-(3-cyclohexylpropyl)-6-methoxyquinolin-8-yl)pentane-1,4-diamine but-2Show More⌵

Mol. Formula:
C28H41N3O5

M.W.:
499.65

8 activity values

Type:
Small molecule

AlogP:
5.69

Polar Surface Area:
60.17

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3273113

Name:
N4-(6-methoxy-4-propylquinolin-8-yl)pentane-1,4-diamine but-2-enedioic acid

Mol. Formula:
C22H31N3O5

M.W.:
417.51

5 activity values

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
60.17

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3245218

Name:
N4-(6-methoxy-5-(naphthalen-2-ylthio)quinolin-8-yl)pentane-1,4-diamine hydrShow More⌵

Mol. Formula:
C25H29N3O2S

M.W.:
435.59

Type:
Small molecule

AlogP:
6.09

Polar Surface Area:
60.17

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3245217

Name:
N4-(6-methoxy-5-(3-(trifluoromethyl)phenylthio)quinolin-8-yl)pentane-1,4-diShow More⌵

Mol. Formula:
C22H26F3N3O2S

M.W.:
453.53

Type:
Small molecule

AlogP:
5.95

Polar Surface Area:
60.17

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3245216

Name:
N4-(5-(2,5-dichlorophenylthio)-6-methoxyquinolin-8-yl)pentane-1,4-diamine

Mol. Formula:
C21H23Cl2N3OS

M.W.:
436.41

Type:
Small molecule

AlogP:
6.24

Polar Surface Area:
60.17

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3245215

Name:
N4-(5-(3,4-dichlorophenylthio)-6-methoxyquinolin-8-yl)pentane-1,4-diamine hShow More⌵

Mol. Formula:
C21H25Cl2N3O2S

M.W.:
454.42

Type:
Small molecule

AlogP:
6.24

Polar Surface Area:
60.17

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3245214

Name:
N4-(5-(4-chlorophenylthio)-6-methoxyquinolin-8-yl)pentane-1,4-diamine HydraShow More⌵

Mol. Formula:
C21H26ClN3O2S

M.W.:
419.98