Compounds

Type:
Small molecule

AlogP:
5.03

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA1203059

Name:
4-(4-Bromo-2-fluoro-phenylamino)-6,7-dimethoxy-quinoline-3-carbonitrile hydShow More⌵

Mol. Formula:
C18H14BrClFN3O2

M.W.:
438.68

Type:
Small molecule

AlogP:
4.77

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1203047

Name:
1-(3-Bromo-phenylamino)-6,7-dimethoxy-isoquinoline-4-carbonitrile hydrochloShow More⌵

Mol. Formula:
C18H15BrClN3O2

M.W.:
420.69

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1203037

Name:
4-(3-Dimethylamino-phenylamino)-6,7-dimethoxy-quinoline-3-carbonitrile hydrShow More⌵

Mol. Formula:
C20H21ClN4O2

M.W.:
384.87

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
70.41

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1203026

Name:
6,7-Dimethoxy-4-(3-methylsulfanyl-phenylamino)-quinoline-3-carbonitrile hydShow More⌵

Mol. Formula:
C19H18ClN3O2S

M.W.:
387.89

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
67.17

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA228977

Name:
4-(2-methyl-4-(6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-ylamino)pShow More⌵

Mol. Formula:
C31H37N7O2

M.W.:
539.68

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.40

Polar Surface Area:
95.51

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA324399

Name:
N-[3-(3-Cyano-6,7-dimethoxy-quinolin-4-ylamino)-phenyl]-acetamide

Mol. Formula:
C20H18N4O3

M.W.:
362.39

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
96.27

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA110065

Name:
4-(3-Bromo-phenylamino)-6-ethoxy-7-methoxy-quinoline-3-carbonitrile

Mol. Formula:
C19H16BrN3O2

M.W.:
398.26

Type:
Small molecule

AlogP:
5.02

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA112225

Name:
4-(3-Bromo-2-methyl-phenylamino)-6,7-dimethoxy-quinoline-3-carbonitrile

Mol. Formula:
C19H16BrN3O2

M.W.:
398.26

Type:
Small molecule

AlogP:
4.94

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA443277

Name:
4-(3-Bromo-phenylamino)-6,7-dimethoxy-quinoline-3-carboxylic acid ethyl estShow More⌵

Mol. Formula:
C20H19BrN2O4

M.W.:
431.29

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
69.68

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA109259

Name:
1-(3-Chloro-phenylamino)-6,7-dimethoxy-isoquinoline-4-carbonitrile

Mol. Formula:
C18H14ClN3O2

M.W.:
339.78

Type:
Small molecule

AlogP:
4.52

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA109212

Name:
4-(3-Bromo-phenylamino)-6,7-diethoxy-quinoline-3-carbonitrile

Mol. Formula:
C20H18BrN3O2

M.W.:
412.29

Type:
Small molecule

AlogP:
5.41

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA320479

Name:
4-(3-Fluoro-phenylamino)-6,7-dimethoxy-quinoline-3-carbonitrile

Mol. Formula:
C18H14FN3O2

M.W.:
323.33

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA109503

Name:
6,7-Dimethoxy-4-(3-trifluoromethyl-phenylamino)-quinoline-3-carbonitrile

Mol. Formula:
C19H14F3N3O2

M.W.:
373.33

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA324045

Name:
4-(3-Chloro-4-fluoro-phenylamino)-6,7-diethoxy-quinoline-3-carbonitrile

Mol. Formula:
C20H17ClFN3O2

M.W.:
385.83

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA112096

Name:
4-(2-Isopropyl-phenylamino)-6,7-dimethoxy-quinoline-3-carbonitrile

Mol. Formula:
C21H21N3O2

M.W.:
347.42

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA109428

Name:
4-(3-Chloro-phenylamino)-6,7-dimethoxy-quinoline-3-carbonitrile

Mol. Formula:
C18H14ClN3O2

M.W.:
339.78

Type:
Small molecule

AlogP:
4.52

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA323424

Name:
4-(4-Isopropyl-phenylamino)-6,7-dimethoxy-quinoline-3-carbonitrile

Mol. Formula:
C21H21N3O2

M.W.:
347.42

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
67.17

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA109355

Name:
4-(3-Chloro-4-methyl-phenylamino)-6,7-dimethoxy-quinoline-3-carbonitrile hyShow More⌵

Mol. Formula:
C19H16ClN3O2

M.W.:
353.81