Compounds

Type:
Small molecule

AlogP:
6.04

Polar Surface Area:
72.45

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1091612

Name:
2,6-bis(4-(tetrahydro-2H-pyran-3-yloxy)benzylidene
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Mol. Formula:
C30H34O5

M.W.:
474.60

Type:
Small molecule

AlogP:
6.02

Polar Surface Area:
53.99

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1091227

Name:
1,5-bis(3-methoxy-4-(tetrahydro-2H-pyran-3-yloxy)p
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Mol. Formula:
C29H34O7

M.W.:
494.58

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
72.45

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1091226

Name:
1,5-bis(4-(tetrahydro-2H-pyran-3-yloxy)phenyl)pent
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Mol. Formula:
C27H30O5

M.W.:
434.53

Type:
Small molecule

AlogP:
5.10

Polar Surface Area:
53.99

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA1088987

Name:
1,5-bis(3-bromophenyl)penta-1,4-dien-3-one

Mol. Formula:
C17H12Br2O

M.W.:
392.09

4 unique targets

Type:
Small molecule

AlogP:
5.51

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA1093989

Name:
1,5-bis(4-ethoxyphenyl)penta-1,4-dien-3-one

Mol. Formula:
C21H22O3

M.W.:
322.40

9 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.78

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1089910

Name:
2,5-bis(4-(3-(dimethylamino)propoxy)-3-methoxybenz
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Mol. Formula:
C31H42N2O5

M.W.:
522.69

13 activity values

10 unique targets

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
60.47

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA1089909

Name:
2,5-bis(3-methoxy-4-(tetrahydro-2H-pyran-3-yloxy)b
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Mol. Formula:
C31H36O7

M.W.:
520.62

Type:
Small molecule

AlogP:
5.65

Polar Surface Area:
72.45

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1090245

Name:
2,5-bis(2-fluoro-3-(trifluoromethyl)benzylidene)cy
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Mol. Formula:
C21H12F8O

M.W.:
432.31

11 activity values

7 unique targets

Type:
Small molecule

AlogP:
6.83

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1090244

Name:
2,5-bis(4-(tetrahydro-2H-pyran-3-yloxy)benzylidene
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Mol. Formula:
C29H32O5

M.W.:
460.57

Type:
Small molecule

AlogP:
5.63

Polar Surface Area:
53.99

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1093862

Name:
2,5-bis(3-bromobenzylidene)cyclopentanone

Mol. Formula:
C19H14Br2O

M.W.:
418.13

11 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.04

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3605189

Name:
Methyl[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-2',17
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Mol. Formula:
C24H35NO5

M.W.:
417.55

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3605188

Name:
Methyl(2R)-2-[(3R,8R,9S,10S,13S,14S)-10,13-dimethy
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Mol. Formula:
C31H41NO5

M.W.:
507.67

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3605187

Name:
Methyl(2S)-2-[(3R,8R,9S,10S,13S,14S)-10,13-dimethy
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Mol. Formula:
C31H41NO5

M.W.:
507.67

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3605186

Name:
Methyl(2R)-2-[(3R,8R,9S,10S,13S,14S)-10,13-dimethy
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Mol. Formula:
C28H43NO5

M.W.:
473.65

6 activity values

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3605185

Name:
Methyl(2S)-2-[(3R,8R,9S,10S,13S,14S)-10,13-dimethy
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Mol. Formula:
C28H43NO5

M.W.:
473.65

6 activity values

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3605184

Name:
(3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethyl
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Mol. Formula:
C29H39NO3

M.W.:
449.64

10 activity values

Type:
Small molecule

AlogP:
5.40

Polar Surface Area:
46.61

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3605183

Name:
(3R,5S,5'R,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dime
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Mol. Formula:
C33H47NO3

M.W.:
505.74

Type:
Small molecule

AlogP:
6.81

Polar Surface Area:
46.61

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3605182

Name:
(3R,5S,5'S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dime
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Mol. Formula:
C33H47NO3

M.W.:
505.74

6 activity values

Type:
Small molecule

AlogP:
6.81

Polar Surface Area:
46.61

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3605181

Name:
(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyltetradecah
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Mol. Formula:
C22H33NO3

M.W.:
359.51