Compounds

ALA3392140

Name:
8-(3-Bromo-4-fluoro-phenyl)-1,1-dioxo-1,2,3,4,5,8-
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Mol. Formula:
C15H11BrFNO4S

M.W.:
400.23

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.12

Polar Surface Area:
72.47

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3392139

Name:
(-)9-(3-Bromo-4-fluoro-phenyl)-1,1-dioxo-1,3,4,5,6
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Mol. Formula:
C16H13BrFNO4S

M.W.:
414.25

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.51

Polar Surface Area:
72.47

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3138612

Name:
(R)9-(3-Bromo-4-fluoro-phenyl)-6,6-dimethyl-1,1-di
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Mol. Formula:
C19H19BrFNO3S

M.W.:
440.33

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
63.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3138611

Name:
(R)9-(3-Bromo-4-fluoro-phenyl)-7,7-dimethyl-1,1-di
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Mol. Formula:
C19H19BrFNO3S

M.W.:
440.33

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
63.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3138607

Name:
(S(-))-9-(3-Bromo-4-fluoro-phenyl)-1,1-dioxo-1,2,3
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Cas Number:
227609-66-7

Mol. Formula:
C17H15BrFNO3S

M.W.:
412.28

16 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
63.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3138606

Name:
7-(3-Bromo-4-fluoro-phenyl)-5-methyl-1,1-dioxo-2,3
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Mol. Formula:
C16H15BrFNO4S

M.W.:
416.27

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
72.47

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3138605

Name:
(S)-9-(4-Chloro-3-fluoro-phenyl)-1,1-dioxo-1,2,3,4
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Mol. Formula:
C17H15ClFNO3S

M.W.:
367.83

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
63.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3138604

Name:
2-Fluoro-5-((S)-1,1,8-trioxo-2,3,4,5,6,7,8,9-octah
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Mol. Formula:
C18H15FN2O3S

M.W.:
358.39

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.42

Polar Surface Area:
87.03

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3138603

Name:
(S(-))-8-(3-Bromo-4-fluoro-phenyl)-1,1-dioxo-2,3,4
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Mol. Formula:
C16H13BrFNO3S

M.W.:
398.25

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
63.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3138602

Name:
6-(1,1,7-Trioxo-1,2,3,4,5,6,7,8-octahydro-1lambda*
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Mol. Formula:
C16H13N3O3S

M.W.:
327.37

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.29

Polar Surface Area:
99.92

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3138601

Name:
(recemate)-11-(3-Bromo-4-fluoro-phenyl)-10,10-diox
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Mol. Formula:
C19H19BrFNO3S

M.W.:
440.33

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
63.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3138598

Name:
8-(5-Bromo-thiophen-2-yl)-1,1-dioxo-2,3,4,5,6,8-he
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Mol. Formula:
C14H12BrNO3S2

M.W.:
386.29

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
63.24

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA3138597

Name:
(recemate)-10-(3-Bromo-4-fluoro-phenyl)-9,9-dioxo-
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Mol. Formula:
C18H17BrFNO3S

M.W.:
426.31

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
63.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3138596

Name:
(S)-9-(3,4-Dibromo-phenyl)-1,1-dioxo-1,2,3,4,5,6,7
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Mol. Formula:
C17H15Br2NO3S

M.W.:
473.19

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
63.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3138594

Name:
7-(3-Bromo-4-fluoro-phenyl)-5-methyl-1,1-dioxo-2,3
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Mol. Formula:
C17H17BrFNO4S

M.W.:
430.30

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
72.47

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3138593

Name:
8-(5-Nitro-thiophen-2-yl)-1,1-dioxo-2,3,4,5,6,8-he
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Mol. Formula:
C14H12N2O5S2

M.W.:
352.39

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
106.38

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3138592

Name:
(S)-9-(4-Fluoro-3-trifluoromethyl-phenyl)-1,1-diox
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Mol. Formula:
C18H15F4NO3S

M.W.:
401.38

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
63.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3138591

Name:
(S)-9-(5-Bromo-2-hydroxy-phenyl)-1,1-dioxo-1,2,3,4
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Mol. Formula:
C17H16BrNO4S

M.W.:
410.29

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.88

Polar Surface Area:
83.47

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3138590

Name:
(S)-9-(6-Fluoro-biphenyl-3-yl)-1,1-dioxo-1,2,3,4,5
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Mol. Formula:
C23H20FNO3S

M.W.:
409.48

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
63.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA3138589

Name:
(S)-9-(3-Bromo-phenyl)-1,1-dioxo-1,2,3,4,5,6,7,9-o
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Mol. Formula:
C17H16BrNO3S

M.W.:
394.29

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
63.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS