Compounds

Type:
Small molecule

AlogP:
2.90

Polar Surface Area:
113.18

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4080186

Name:
5-cyclohexyl-4-oxo-N-((3-oxo-3,4-dihydro-2Hbenzo[b][1,4]oxazin-6-yl)methyl)Show More⌵

Mol. Formula:
C22H22N4O4S

M.W.:
438.51

12 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
113.18

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4076356

Name:
6-cyclohexyl-4-oxo-N-((3-oxo-3,4-dihydro-2Hbenzo[b][1,4]oxazin-6-yl)methyl)Show More⌵

Mol. Formula:
C22H22N4O4S

M.W.:
438.51

11 activity values

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
113.18

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4069479

Name:
4-Oxo-N-((3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)methyl)-5-(4-(trifluorShow More⌵

Mol. Formula:
C23H15F3N4O4S

M.W.:
500.46

25 activity values

11 unique targets

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
113.18

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3915135

Name:
US9187406, Compound 1

Mol. Formula:
C23H22O8

M.W.:
426.42

Type:
Small molecule

AlogP:
2.77

Polar Surface Area:
119.36

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3906163

Name:
US9187406, compound 5

Mol. Formula:
C24H28N2O2

M.W.:
376.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
40.62

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3752589

Name:
(1-{[4-Methoxy-N-(pyridin-3-ylmethyl)phenyl]sulfonamido}-3-methylbutyl)phosShow More⌵

Mol. Formula:
C18H25N2O6PS

M.W.:
428.45

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
117.03

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3753796

Name:
(1-{[4-Methoxy-N-(pyridin-3-ylmethyl)phenyl]sulfonamide}-2-methylpropyl)phoShow More⌵

Mol. Formula:
C17H23N2O6PS

M.W.:
414.42

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
117.03

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3754029

Name:
{1-[(N-Benzyl-4-methoxyphenyl)sulfonamide]-3-methylbutyl}phosphonic acid

Mol. Formula:
C19H26NO6PS

M.W.:
427.46

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
104.14

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3753558

Name:
{1-[(N-Benzyl-4-methoxyphenyl)sulfonamide]-2-methylpropyl}phosphonic acid

Mol. Formula:
C18H24NO6PS

M.W.:
413.43

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
104.14

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3675601

Name:
US8691753, 103

Mol. Formula:
C30H33N3O7S

M.W.:
579.68

10 activity values

10 unique targets

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
175.89

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3675594

Name:
US8691753, 93

Mol. Formula:
C30H30N4O7S2

M.W.:
622.73

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
188.78

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3675593

Name:
US8691753, 92

Mol. Formula:
C29H31N3O7S

M.W.:
565.65

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
175.89

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3675592

Name:
US8691753, 91

Mol. Formula:
C24H29N3O7S

M.W.:
503.58

Type:
Small molecule

AlogP:
1.84

Polar Surface Area:
175.89

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3675575

Name:
US8691753, 74

Mol. Formula:
C30H31N3O7

M.W.:
545.59

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
175.89

HBA:
5

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3675571

Name:
US8691753, 69

Mol. Formula:
C32H37N3O5

M.W.:
543.66

Type:
Small molecule

AlogP:
4.32

Polar Surface Area:
138.59

HBA:
4

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3675569

Name:
US8691753, 67

Mol. Formula:
C32H33N5O5

M.W.:
567.65

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
167.27

HBA:
5

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA3675564

Name:
US8691753, 62

Mol. Formula:
C31H34N4O6

M.W.:
558.64

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
181.68

HBA:
5

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3675557

Name:
US8691753, 55

Mol. Formula:
C24H28N4O7

M.W.:
484.51