Compounds

ALA3621962

Name:
(S,Z)-O-2-methoxy-3-(octadec-9-enyloxy)propyl O,O-
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Mol. Formula:
C22H45O5PS

M.W.:
452.64

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.28

Polar Surface Area:
68.15

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3621961

Name:
(R,Z)-O-2-methoxy-3-(octadec-9-enyloxy)propyl O,O-
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Mol. Formula:
C22H45O5PS

M.W.:
452.64

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.28

Polar Surface Area:
68.15

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3621956

Name:
(R,Z)-3-hydroxy-2-oleamidopropyl dihydrogen phosph
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Mol. Formula:
C21H42NO6P

M.W.:
435.54

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.61

Polar Surface Area:
116.09

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3322500

Name:
2-(3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)p
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Cas Number:
325850-81-5

Mol. Formula:
C22H17NO4S

M.W.:
391.45

17 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.32

Polar Surface Area:
74.68

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA604486

Name:
2-(5-nitro-1,3-dioxoisoindolin-2-yl)-N-(4-(2-oxopr
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Mol. Formula:
C19H15N3O7

M.W.:
397.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
135.92

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA607551

Name:
2-(5-(3-nitrobenzoyl)-1,3-dioxoisoindolin-2-yl)ace
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Mol. Formula:
C17H10N2O7

M.W.:
354.27

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
134.89

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA594665

Name:
2-(4-(5-(3-nitrophenoxy)-1,3-dioxoisoindolin-2-yl)
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Mol. Formula:
C22H14N2O8

M.W.:
434.36

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.65

Polar Surface Area:
136.28

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA482506

Name:
Heptanoic acid (R)-1-heptanoyloxymethyl-2-thiophos
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Mol. Formula:
C17H33O7PS

M.W.:
412.49

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
102.29

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA482505

Name:
Heptanoic acid (R)-1-heptanoyloxymethyl-2-phosphon
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Mol. Formula:
C17H33O8P

M.W.:
396.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
119.36

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA215854

Name:
octadecanoic acid 2-hydroxy-2-oxo-2lambda*5*-[1,2]
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Mol. Formula:
C22H43O5P

M.W.:
418.56

13 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.77

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA215722

Name:
1,1-difluoro-3(S)-hydroxyl-4-oleoyloxylbutane 1,3-
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Mol. Formula:
C22H41F2O5P

M.W.:
454.54

13 activity values

4 unique targets

Type:
Small molecule

AlogP:
7.36

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA211465

Name:
3-hydroxyl-4-palmitoyloxylbutane 1,3-cyclic phosph
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Mol. Formula:
C20H39O4PS

M.W.:
406.57

13 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.10

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA370500

Name:
(E)-Octadec-9-enoic acid (R)-4-fluoro-2-hydroxy-4-
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Mol. Formula:
C22H42FO6P

M.W.:
452.54

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.79

Polar Surface Area:
104.06

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA192210

Name:
Hexadecanoic acid (R)-2-fluoro-3-phosphonooxy-prop
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Mol. Formula:
C19H38FO6P

M.W.:
412.48

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
93.06

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA192107

Name:
Hexadecanoic acid (S)-3-fluoro-1-hydroxymethyl-3-p
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Mol. Formula:
C21H42FO6P

M.W.:
440.53

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.89

Polar Surface Area:
93.06

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA192073

Name:
Hexadecanoic acid (S)-4-fluoro-2-hydroxy-4-phospho
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Mol. Formula:
C20H40FO6P

M.W.:
426.51

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.24

Polar Surface Area:
104.06

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA190771

Name:
Hexadecanoic acid (S)-2-fluoro-1-phosphonooxymethy
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Mol. Formula:
C19H38FO6P

M.W.:
412.48

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
93.06

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA195383

Name:
Hexadecanoic acid (R)-2,2-difluoro-1-phosphonooxym
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Mol. Formula:
C19H37F2O6P

M.W.:
430.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.75

Polar Surface Area:
93.06

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA192452

Name:
Hexadecanoic acid (S)-2-fluoro-3-phosphonooxy-prop
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Mol. Formula:
C19H38FO6P

M.W.:
412.48

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
93.06

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA191946

Name:
(E)-Octadec-9-enoic acid (S)-4-fluoro-2-hydroxy-4-
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Mol. Formula:
C22H42FO6P

M.W.:
452.54

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.79

Polar Surface Area:
104.06

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.09

DETAILS