Compounds

Type:
Unknown

AlogP:
7.32

Polar Surface Area:
35.26

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3814175

Name:
(S,E)-ethyl 4-((2S,3S)-1-((S)-3-methyl-2-(5-methylisoxazole-3-carboxamido)bShow More⌵

Mol. Formula:
C31H39N5O7

M.W.:
593.68

13 activity values

Type:
Small molecule

AlogP:
1.86

Polar Surface Area:
159.94

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3814986

Name:
(S,E)-ethyl 4-((2S,4S)-4-(cyanomethyl)-1-((S)-3-methyl-2-(5-methylisoxazoleShow More⌵

Mol. Formula:
C28H38N6O7

M.W.:
570.65

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
183.73

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3815050

Name:
(S,E)-ethyl 4-((2S,4R)-1-((S)-3-methyl-2-(5-methylisoxazole-3-carboxamido)bShow More⌵

Mol. Formula:
C32H41N5O8

M.W.:
623.71

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
169.17

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3813740

Name:
(S,E)-ethyl 4-((2S,4R)-4-benzyl-1-((S)-3-methyl-2-(5-methylisoxazole-3-carbShow More⌵

Mol. Formula:
C33H43N5O7

M.W.:
621.74

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
159.94

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3813932

Name:
(S,E)-ethyl 4-((2S,4S)-4-cyclohexyl-1-((S)-3-methyl-2-(5-methylisoxazole-3-Show More⌵

Mol. Formula:
C32H47N5O7

M.W.:
613.76

Type:
Small molecule

AlogP:
2.67

Polar Surface Area:
159.94

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3813781

Name:
(S,E)-ethyl 4-((2S,5S)-1-((S)-3-methyl-2-(5-methylisoxazole-3-carboxamido)bShow More⌵

Mol. Formula:
C32H41N5O7

M.W.:
607.71

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
159.94

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3813976

Name:
(S,E)-ethyl 4-((2S,4S)-1-((S)-3-methyl-2-(5-methylisoxazole-3-carboxamido)bShow More⌵

Mol. Formula:
C32H41N5O7

M.W.:
607.71

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
159.94

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3815126

Name:
(S,E)-ethyl 4-((2S,3R)-1-((S)-3-methyl-2-(5-methylisoxazole-3-carboxamido)bShow More⌵

Mol. Formula:
C32H41N5O7

M.W.:
607.71

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
159.94

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3814566

Name:
(S,E)-ethyl 4-((S)-1-((S)-3-methyl-2-(5-methylisoxazole-3-carboxamido)butanShow More⌵

Mol. Formula:
C26H37N5O7

M.W.:
531.61

Type:
Small molecule

AlogP:
0.86

Polar Surface Area:
159.94

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2062894

Name:
6-(3-(1-(6-chloropyridazin-3-yl)piperidin-4-yl)propoxy)-3-ethoxybenzo[d]isoShow More⌵

Mol. Formula:
C21H25ClN4O3

M.W.:
416.91

Type:
Small molecule

AlogP:
4.75

Polar Surface Area:
73.51

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2062893

Name:
3-ethoxy-6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)benzo[d]isotShow More⌵

Mol. Formula:
C21H26N4O2S

M.W.:
398.53

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
60.37

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2062892

Name:
6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)-3-propylbenzo[d]isoxShow More⌵

Mol. Formula:
C22H28N4O2

M.W.:
380.49

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
64.28

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2062891

Name:
6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)-3-propoxybenzo[d]isoShow More⌵

Mol. Formula:
C22H28N4O3

M.W.:
396.49

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
73.51

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA2062776

Name:
6-(2-(1-(6-chloropyridazin-3-yl)piperidin-4-yl)ethoxy)-3-ethoxybenzo[d]isoxShow More⌵

Mol. Formula:
C20H23ClN4O3

M.W.:
402.88

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
73.51

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2062775

Name:
3-ethyl-6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)benzo[d]isoxaShow More⌵

Mol. Formula:
C21H26N4O2

M.W.:
366.47

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
64.28

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

Vapendavir

Name:
3-ethoxy-6-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)benzo[d]isoxShow More⌵

Mol. Formula:
C21H26N4O3

M.W.:
382.46

66 activity values

24 unique targets

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
73.51

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA489119

Name:
4-(4-(2-(4-(4H-1,2,4-Triazol-4-yl)phenoxy)ethyl)piperazin-1-yl)-3, 6-dichloShow More⌵

Mol. Formula:
C18H19Cl2N7O

M.W.:
420.30