Compounds

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
135.97

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3085278

Name:
(R)-Phenyl-carbamic acid 1-[3-(2-bromo-ethoxy)-4-c
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Mol. Formula:
C21H18BrClN2O6

M.W.:
509.74

Type:
Small molecule

AlogP:
4.80

Polar Surface Area:
106.87

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2311166

Name:
N-((S)-1-{(R)-2-[(R)-2-((R)-3-Chloro-1-isopropyl-2
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Cas Number:
65144-34-5

Mol. Formula:
C22H35ClN4O7

M.W.:
503.00

8 activity values

Type:
Small molecule

AlogP:
-0.11

Polar Surface Area:
150.98

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA1790301

Name:
(5S,10R,13S,17S)-17-((E)-(S)-1-Hydroxy-1,5-dimethy
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Mol. Formula:
C27H42O3

M.W.:
414.63

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.75

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA153575

Name:
1-[3-(2-Bromo-ethoxy)-4-chloro-1-oxo-1H-isochromen
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Mol. Formula:
C16H18BrClN2O4

M.W.:
417.69

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
80.57

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA358942

Name:
N-{1-[3-(2-Bromo-ethoxy)-4-chloro-1-oxo-1H-isochro
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Mol. Formula:
C34H28BrClN4O6

M.W.:
703.98

Type:
Small molecule

AlogP:
6.84

Polar Surface Area:
138.77

HBA:
6

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA153710

Name:
N-{1-[3-(2-Bromo-ethoxy)-4-chloro-1-oxo-1H-isochro
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Mol. Formula:
C34H28BrClN4O6

M.W.:
703.98

Type:
Small molecule

AlogP:
6.84

Polar Surface Area:
138.77

HBA:
6

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA150900

Name:
N-[(S)-1-(4-Chloro-3-methoxy-1-oxo-1H-isochromen-7
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Mol. Formula:
C27H23ClN2O5

M.W.:
490.94

10 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.74

Polar Surface Area:
97.64

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA356665

Name:
3-(2-Bromo-propoxy)-4-chloro-7-nitro-isochromen-1-
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Mol. Formula:
C12H9BrClNO5

M.W.:
362.56

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
82.58

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA155099

Name:
1-Benzyl-3-[3-(3-bromo-propoxy)-4-chloro-1-oxo-1H-
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Mol. Formula:
C20H18BrClN2O4

M.W.:
465.73

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
80.57

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA153744

Name:
N-[(S)-1-(4-Chloro-3-methoxy-1-oxo-1H-isochromen-7
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Mol. Formula:
C26H20ClN3O7

M.W.:
521.91

9 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
140.78

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA422868

Name:
[(S)-1-(4-Chloro-3-methoxy-1-oxo-1H-isochromen-7-y
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Mol. Formula:
C26H26ClN3O6

M.W.:
511.96

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
122.66

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA440537

Name:
N-{(S)-1-[3-(2-Bromo-ethoxy)-4-chloro-1-oxo-isochr
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Mol. Formula:
C26H23BrClN3O5

M.W.:
572.84

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
106.62

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA153562

Name:
N-[(S)-1-(4-Chloro-3-methoxy-1-oxo-isochroman-7-yl
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Mol. Formula:
C25H22ClN3O5

M.W.:
479.92

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
106.62

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA153354

Name:
7-Amino-3-(2-bromo-propoxy)-4-chloro-isochromen-1-
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Mol. Formula:
C12H11BrClNO3

M.W.:
332.58

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
65.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA357068

Name:
N-[3-(3-Bromo-propoxy)-4-chloro-1-oxo-1H-isochrome
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Mol. Formula:
C14H13BrClNO4

M.W.:
374.62

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
68.54

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA153668

Name:
N-[1-(4-Chloro-3-methoxy-1-oxo-1H-isochromen-7-ylc
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Mol. Formula:
C33H27ClN4O6

M.W.:
611.05

Type:
Small molecule

AlogP:
6.08

Polar Surface Area:
138.77

HBA:
6

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA348678

Name:
N-[1-(4-Chloro-3-methoxy-1-oxo-1H-isochromen-7-ylc
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Mol. Formula:
C33H27ClN4O6

M.W.:
611.05

Type:
Small molecule

AlogP:
6.08

Polar Surface Area:
138.77

HBA:
6

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA150904

Name:
N-[3-(2-Bromo-ethoxy)-4-chloro-1-oxo-1H-isochromen
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Mol. Formula:
C16H15BrClNO6

M.W.:
432.65

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
94.84

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA357115

Name:
4-[3-(2-Bromo-ethoxy)-4-chloro-1-oxo-1H-isochromen
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Mol. Formula:
C17H17BrClNO6

M.W.:
446.68