Compounds

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
111.13

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA1085764

Name:
Manglieside B

Mol. Formula:
C20H28O11

M.W.:
444.43

Type:
Small molecule

AlogP:
-2.24

Polar Surface Area:
178.53

HBA:
11

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA1085763

Name:
6-methoxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m
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Mol. Formula:
C21H22O12

M.W.:
466.40

Type:
Small molecule

AlogP:
0.44

Polar Surface Area:
209.76

HBA:
12

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA1084267

Name:
2,3,6-trimethoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydr
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Mol. Formula:
C23H26O13

M.W.:
510.45

Type:
Small molecule

AlogP:
0.02

Polar Surface Area:
207.99

HBA:
13

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA1084266

Name:
(10S,11S,15aS)-10-methoxy-3,6,10,14-tetramethyl-2,
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Mol. Formula:
C21H34O3

M.W.:
334.50

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
38.69

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1085531

Name:
Manglieside E

Cas Number:
190655-17-5

Mol. Formula:
C28H38O13

M.W.:
582.60

Type:
Small molecule

AlogP:
0.14

Polar Surface Area:
185.99

HBA:
13

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4777078

Name:
(2S,3R)-N-((R)-1-(((S)-1-amino-3-methyl-1-oxobutan
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Mol. Formula:
C28H47N3O5

M.W.:
505.70

Type:
Unknown

AlogP:
3.39

Polar Surface Area:
113.17

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4776847

Name:
(R)-N-((R)-1-(((S)-1-amino-1-oxopropan-2-yl)(methy
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Mol. Formula:
C26H41N3O5

M.W.:
475.63

4 activity values

Type:
Unknown

AlogP:
2.96

Polar Surface Area:
110.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4764893

Name:
(R)-N-((R)-1-(((S)-1-amino-3-methyl-1-oxobutan-2-y
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Mol. Formula:
C24H37N3O5

M.W.:
447.58

Type:
Unknown

AlogP:
2.04

Polar Surface Area:
110.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5083589

Name:
(4S)-5-[[2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[[(1S)-2
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Mol. Formula:
C161H252N44O50S

M.W.:
3636.11

19 activity values

7 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4797535

Name:
(R)-N-((R)-1-(((S)-1-amino-3-methyl-1-oxobutan-2-y
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Mol. Formula:
C30H49N3O5

M.W.:
531.74

Type:
Unknown

AlogP:
4.38

Polar Surface Area:
110.01

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4762990

Name:
(R)-N-((R)-1-(((S)-1-amino-3-methyl-1-oxobutan-2-y
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Mol. Formula:
C28H43Cl2N3O5

M.W.:
572.57

Type:
Unknown

AlogP:
4.91

Polar Surface Area:
110.01

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4761182

Name:
(R)-N-((R)-1-(((S)-1-amino-3-methyl-1-oxobutan-2-y
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Mol. Formula:
C26H41N3O5

M.W.:
475.63

Type:
Unknown

AlogP:
2.82

Polar Surface Area:
110.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4092458

Name:
(E)-6-(2-Ethylstyryl)-4-methoxy-2H-pyran-2-one

Mol. Formula:
C16H16O3

M.W.:
256.30

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
39.44

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4090178

Name:
(E)-4-Ethoxy-6-styryl-2H-pyran-2-one

Mol. Formula:
C15H14O3

M.W.:
242.27

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
39.44

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4090038

Name:
(E)-4-Methoxy-6-(4-trifluoromethylstyryl)-2H-pyran
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Mol. Formula:
C15H11F3O3

M.W.:
296.24

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
39.44

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4088442

Name:
6-[(E)-2-Cyclohexylvinyl]-4-methoxy-2H-pyran-2-one

Mol. Formula:
C14H18O3

M.W.:
234.29

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
39.44

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4087544

Name:
6-[(E)-2-Cyclopentylvinyl]-4-methoxy-2H-pyran-2-on
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Mol. Formula:
C13H16O3

M.W.:
220.27

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
39.44

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.79

DETAILS

ALA4744121

Name:
(2R,3S)-N-((R)-1-(((S)-1-amino-3-methyl-1-oxobutan
Show More⌵

Mol. Formula:
C28H47N3O5

M.W.:
505.70

Type:
Unknown

AlogP:
3.39

Polar Surface Area:
113.17

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4083102

Name:
(E)-6-(4-Ethoxystyryl)-4-methoxy-2H-pyran-2-one

Mol. Formula:
C16H16O4

M.W.:
272.30