Compounds

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
171.13

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4091852

Name:
(4S,7S)-17-Benzyl-4-isobutyl-2,5,10-trioxo-1-oxa-3
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Mol. Formula:
C25H37N3O5

M.W.:
459.59

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
113.60

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4090885

Name:
sodium-(5S,8S)-5-Isobutyl-3,6,11,14-tetraoxo-8-(((
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Mol. Formula:
C25H35N4NaO11S

M.W.:
622.63

Type:
Small molecule

AlogP:
0.45

Polar Surface Area:
215.53

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4089599

Name:
sodium-(5S,8S)-5-Isobutyl-3,6,11-trioxo-8-(((S)-2-
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Mol. Formula:
C26H38N3NaO9S

M.W.:
591.66

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
177.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4088757

Name:
sodium-(5S,8S)-1-(3-Chlorophenyl)-5-(cyclohexylmet
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Mol. Formula:
C28H39ClN3NaO9S

M.W.:
652.14

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
177.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4088437

Name:
sodium-(5S,8S)-5-(Cyclohexylmethyl)-13-methyl-3,6,
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Mol. Formula:
C29H41N4NaO11S

M.W.:
676.72

Type:
Small molecule

AlogP:
1.76

Polar Surface Area:
215.53

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4581141

Name:
(E)-1,3-Dimethoxy-5-(4-(trifluoromethyl)styryl)-2-
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Mol. Formula:
C19H17F3O2

M.W.:
334.34

6 activity values

3 unique targets

Type:
Unknown

AlogP:
5.54

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4083097

Name:
sodium-(5S,8S)-5-Isobutyl-13-isopropyl-3,6,11,14-t
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Mol. Formula:
C28H41N4NaO11S

M.W.:
664.71

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
215.53

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4081729

Name:
sodium-(5S,8S)-5-Isobutyl-3,6,11-trioxo-8-(((S)-2-
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Mol. Formula:
C24H34N3NaO9S

M.W.:
563.61

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
177.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4081590

Name:
(4S,7S)-4-Isobutyl-2,5,10-trioxo-17-phenyl-1-oxa-3
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Mol. Formula:
C24H35N3O5

M.W.:
445.56

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
113.60

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4080873

Name:
sodium-(5S,8S)-5-(Cyclohexylmethyl)-3,6,11-trioxo-
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Mol. Formula:
C26H36N3NaO9S

M.W.:
589.64

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
177.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4068460

Name:
sodium-(5S,8S)-5-Isobutyl-3,6,11-trioxo-8-(((S)-2-
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Mol. Formula:
C27H40N3NaO9S

M.W.:
605.69

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
177.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4067510

Name:
sodium-(5S,8S)-1-(3-Chlorophenyl)-5-(cyclohexylmet
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Mol. Formula:
C32H47ClN3NaO9S

M.W.:
708.25

Type:
Small molecule

AlogP:
5.03

Polar Surface Area:
177.20

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4086271

Name:
sodium-(5S,8S)-5-Isobutyl-12-methyl-3,6,11-trioxo-
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Mol. Formula:
C25H36N3NaO9S

M.W.:
577.63

Type:
Small molecule

AlogP:
1.75

Polar Surface Area:
177.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4085523

Name:
Sodium (2S)-2-((S)-3-cyclohexyl-2-(octylsulfonamid
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Mol. Formula:
C24H44N3NaO8S2

M.W.:
589.75

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
178.97

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4173836

Name:
(2S)-2-[5-(3-chlorobenzyl)-2-oxooxazolidin-3-yl]-4
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Mol. Formula:
C23H30ClN3O5

M.W.:
463.96

6 activity values

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
104.81

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4166569

Name:
Sodium (2S)-2-{(2S)-2-[5-(3-chlorobenzyl)-2-oxooxa
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Mol. Formula:
C23H31ClN3NaO8S

M.W.:
568.02

6 activity values

Type:
Small molecule

AlogP:
1.34

Polar Surface Area:
162.34

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4105106

Name:
sodium-(5S,8S)-1-(3-Chlorophenyl)-11-cyclohexyl-5-
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Mol. Formula:
C31H43ClN3NaO9S

M.W.:
692.21

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
177.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4103451

Name:
3-Chlorophenethyl ((S)-3-cyclohexyl-1-oxo-1-(((S)-
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Mol. Formula:
C25H34ClN3O5

M.W.:
492.02

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
113.60

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4101004

Name:
Sodium (8S,11S)-8-(cyclohexylmethyl)-12-hydroxy-6,
Show More⌵

Mol. Formula:
C26H38N3NaO9S

M.W.:
591.66