Compounds

Type:
Small molecule

AlogP:
1.24

Polar Surface Area:
254.60

HBA:
10

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3678065

Name:
US9045524, 71

Mol. Formula:
C35H41N5O11S

M.W.:
739.80

Type:
Small molecule

AlogP:
1.69

Polar Surface Area:
247.26

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3678064

Name:
US9045524, 70

Mol. Formula:
C40H43N5O11S

M.W.:
801.88

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
247.26

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3673263

Name:
US9045524, 55

Mol. Formula:
C35H41N5O11S

M.W.:
739.80

Type:
Small molecule

AlogP:
1.69

Polar Surface Area:
247.26

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3673261

Name:
US9045524, 51

Mol. Formula:
C36H46N4O11S

M.W.:
742.85

Type:
Small molecule

AlogP:
1.49

Polar Surface Area:
212.37

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3673255

Name:
US9045524, 16

Mol. Formula:
C29H37N3O8

M.W.:
555.63

Type:
Protein

AlogP:
3.10

Polar Surface Area:
160.13

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3360063

Name:
2-(2-(2,3-Dihydrobenzofuran-5-yl)acetyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C17H13NO3S

M.W.:
311.36

Type:
Small molecule

AlogP:
2.88

Polar Surface Area:
48.30

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3360062

Name:
2-(2-(Naphthalen-2-yl)acetyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C19H13NO2S

M.W.:
319.38

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
39.07

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3360061

Name:
2-(2-([1,10-Biphenyl]-4-yl)acetyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C21H15NO2S

M.W.:
345.42

Type:
Small molecule

AlogP:
4.61

Polar Surface Area:
39.07

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3360060

Name:
2-(4-(Thiophen-2-yl)butanoyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C15H13NO2S2

M.W.:
303.41

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
39.07

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3360059

Name:
1-(3-Oxobenzo[d]isothiazol-2(3H)-yl)-4-(thiophen-2-yl)butane-1,4-dione

Mol. Formula:
C15H11NO3S2

M.W.:
317.39

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
56.14

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3360058

Name:
2-(2-(Thiophen-2-yl)acetyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C13H9NO2S2

M.W.:
275.35

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
39.07

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3360057

Name:
2-(5-Phenylpentanoyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C18H17NO2S

M.W.:
311.41

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
39.07

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3360056

Name:
2-(4-(4-Methoxyphenyl)butanoyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C18H17NO3S

M.W.:
327.41

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
48.30

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3360055

Name:
2-(4-(p-Tolyl)butanoyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C18H17NO2S

M.W.:
311.41

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
39.07

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3360054

Name:
2-(4-Phenylbutanoyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C17H15NO2S

M.W.:
297.38

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
39.07

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3360053

Name:
2-(3-(4-Chlorophenyl)propanoyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C16H12ClNO2S

M.W.:
317.80

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
39.07

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3360052

Name:
2-(3-(2-Chlorophenyl)propanoyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C16H12ClNO2S

M.W.:
317.80

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
39.07

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3360051

Name:
2-(3-(4-Fluorophenyl)propanoyl)benzo[d]isothiazol-3(2H)-one

Mol. Formula:
C16H12FNO2S

M.W.:
301.34