Compounds

Type:
Small molecule

AlogP:
8.77

Polar Surface Area:
55.12

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4103256

Name:
(1S,2R,4aS,6aS,6bR,8aR,13aR,13bR,15bS)-10-(2-ethox
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Mol. Formula:
C35H52N2O4

M.W.:
564.81

Type:
Small molecule

AlogP:
7.20

Polar Surface Area:
81.42

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4101100

Name:
(1S,2R,4aS,6aS,6bR,8aR,13aR,13bR,15bS)-10-(3-cyano
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Mol. Formula:
C38H49N3O2

M.W.:
579.83

Type:
Small molecule

AlogP:
8.50

Polar Surface Area:
78.91

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4099844

Name:
(1S,2R,4aS,6aS,6bR,8aR,13aR,13bR,15bS)-1,2,6a,6b,9
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Mol. Formula:
C32H48N2O2

M.W.:
492.75

Type:
Small molecule

AlogP:
7.18

Polar Surface Area:
55.12

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4091189

Name:
(1S,2R,4aS,6aS,6bR,8aR,13aR,13bR,15bS)-10-(cyclopr
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Mol. Formula:
C35H52N2O2

M.W.:
532.81

Type:
Small molecule

AlogP:
8.05

Polar Surface Area:
55.12

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4073239

Name:
(1S,2R,4aS,6aS,6bR,8aR,13aR,13bR,15bS)-1,2,6a,6b,9
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Mol. Formula:
C33H47F3N2O2

M.W.:
560.75

Type:
Small molecule

AlogP:
8.19

Polar Surface Area:
55.12

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4072280

Name:
(1S,2R,4aS,6aS,6bR,8aR,13aR,13bR,15bS)-10-cyclopen
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Mol. Formula:
C36H54N2O2

M.W.:
546.84

Type:
Small molecule

AlogP:
8.75

Polar Surface Area:
55.12

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4070251

Name:
(1S,2R,4aS,6aS,6bR,8aR,13aR,13bR,15bS)-1,2,6a,6b,9
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Mol. Formula:
C36H49N3O2

M.W.:
555.81

Type:
Small molecule

AlogP:
8.02

Polar Surface Area:
68.01

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4083404

Name:
(1S,2R,4aS,6aS,6bR,8aR,13aR,13bR,15bS)-10-(2-hydro
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Mol. Formula:
C33H50N2O3

M.W.:
522.77

Type:
Small molecule

AlogP:
6.63

Polar Surface Area:
75.35

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4078994

Name:
(1S,2R,4aS,6aS,6bR,8aR,13aR,13bR,15bS)-10-(4-Cyano
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Mol. Formula:
C38H49N3O2

M.W.:
579.83

51 activity values

7 unique targets

Type:
Small molecule

AlogP:
8.50

Polar Surface Area:
78.91

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5181207

Name:
N1-(1-adamantyl)-N4-[2-pyridylmethyleneamino]terep
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Mol. Formula:
C24H26N4O2

M.W.:
402.50

1 activity values

1 unique targets

Type:
---

AlogP:
3.54

Polar Surface Area:
83.45

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4175281

Name:
8-Hydroxy-2-quinolinecarboxaldehyde 4-(1-benzylpip
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Mol. Formula:
C23H25N5OS

M.W.:
419.55

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
72.78

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4174866

Name:
pyridoxal 4-N-(1-benzylpiperidin-4-yl)thiosemicarb
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Mol. Formula:
C21H28ClN5O2S

M.W.:
450.01

4 unique targets

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
93.01

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4171426

Name:
2-hydroxy-1-naphthaldehyde 4-(1-benzylpiperidin-4-
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Mol. Formula:
C24H26N4OS

M.W.:
418.57

15 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
59.89

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4168083

Name:
2-quinolinecarboxaldehyde 4-(1-benzylpiperidin-4-y
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Mol. Formula:
C23H25N5S

M.W.:
403.56

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
52.55

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4164649

Name:
2,3-Dihydroxybenzaldehyde 4-(1-benzylpiperidin-4-y
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Mol. Formula:
C20H24N4O2S

M.W.:
384.51

12 activity values

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
80.12

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4163526

Name:
salicylaldehyde 4-(1-benzylpiperidin-4-yl)thiosemi
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Mol. Formula:
C20H24N4OS

M.W.:
368.51

4 unique targets

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
59.89

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4162052

Name:
2,3,4-Trihydroxybenzaldehyde 4-(1-benzylpiperidin-
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Mol. Formula:
C20H24N4O3S

M.W.:
400.50

12 activity values

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
100.35

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4160164

Name:
2-pyridinecarboxaldehyde 4-(1-benzylpiperidin-4-yl
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Mol. Formula:
C19H23N5S

M.W.:
353.50

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
52.55

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3415633

Name:
3-(3-bromo-4-hydroxy-5-methoxybenzylidene)-7-hydro
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Mol. Formula:
C17H13BrO5

M.W.:
377.19

3 activity values