Compounds

ALA256953

Name:
Cephalostatin 13

Mol. Formula:
C54H76N2O13

M.W.:
961.20

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
244.77

HBA:
15

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA403143

Name:
Cephalostatin 12

Mol. Formula:
C54H76N2O12

M.W.:
945.20

10 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
224.54

HBA:
14

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA269081

Name:
Cephalostatin 1

Mol. Formula:
C54H74N2O10

M.W.:
911.19

172 activity values

77 unique targets

Type:
Small molecule

AlogP:
5.50

Polar Surface Area:
180.92

HBA:
12

HBD:
5

#RO5 Violations:
3

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA153168

Name:
(2R,3R)-2-(3,4-Dihydroxy-phenyl)-7-hydroxy-5-(2-methoxycarbonyl-ethyl)-2,3-Show More⌵

Mol. Formula:
C20H20O8

M.W.:
388.37

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.30

Polar Surface Area:
122.52

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA153320

Name:
4-[(2R,3S)-7-Hydroxy-3-hydroxymethyl-5-(3-hydroxy-propyl)-2,3-dihydro-benzoShow More⌵

Mol. Formula:
C18H20O6

M.W.:
332.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
110.38

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA152899

Name:
(2R,3R)-2-(4-Hydroxy-3-methoxy-phenyl)-7-methoxy-5-((E)-2-methoxycarbonyl-vShow More⌵

Mol. Formula:
C22H22O8

M.W.:
414.41

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
100.52

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA538661

Name:
(2R,3R)-2-(3,4-Dihydroxy-phenyl)-7-hydroxy-5-((E)-2-methoxycarbonyl-vinyl)-Show More⌵

Mol. Formula:
C20H18O8

M.W.:
386.36

21 activity values

16 unique targets

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
122.52

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA433382

Name:
(2-{3-[1-Benzo[1,3]dioxol-5-yl-meth-(E)-ylidene]-2-oxo-bicyclopentyl-1'-en-Show More⌵

Mol. Formula:
C22H28ClNO3

M.W.:
389.92

53 activity values

51 unique targets

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
38.77

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA89980

Name:
(2-{3-[1-(2-Chloro-phenyl)-meth-(E)-ylidene]-2-oxo-bicyclopentyl-1'-en-1-ylShow More⌵

Mol. Formula:
C21H27Cl2NO

M.W.:
380.36

53 activity values

51 unique targets

Type:
Small molecule

AlogP:
5.13

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA328503

Name:
(2-{3-[1-(3-Bromo-4-methoxy-phenyl)-meth-(E)-ylidene]-2-oxo-bicyclopentyl-1Show More⌵

Mol. Formula:
C22H29BrClNO2

M.W.:
454.84

61 activity values

59 unique targets

Type:
Small molecule

AlogP:
5.25

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA328125

Name:
Dimethyl-(2-{2-oxo-3-[1-phenyl-meth-(E)-ylidene]-bicyclopentyl-1'-en-1-yl}-Show More⌵

Mol. Formula:
C21H28ClNO

M.W.:
345.91

61 activity values

59 unique targets

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA421178

Name:
(2-{3-[1-(3-Methoxy-phenyl)-meth-(E)-ylidene]-2-oxo-bicyclopentyl-1'-en-1-yShow More⌵

Mol. Formula:
C22H30ClNO2

M.W.:
375.94

59 activity values

57 unique targets

Type:
Small molecule

AlogP:
4.49

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA441264

Name:
(2-{3-[1-(4-Methoxy-phenyl)-meth-(E)-ylidene]-2-oxo-bicyclopentyl-1'-en-1-yShow More⌵

Mol. Formula:
C22H30ClNO2

M.W.:
375.94

61 activity values

59 unique targets

Type:
Small molecule

AlogP:
4.49

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA92378

Name:
(2-{3-[1-(2-Methoxy-phenyl)-meth-(E)-ylidene]-2-oxo-bicyclopentyl-1'-en-1-yShow More⌵

Mol. Formula:
C22H30ClNO2

M.W.:
375.94

62 activity values

60 unique targets

Type:
Small molecule

AlogP:
4.49

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA328293

Name:
(2-{3-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-2-oxo-bicyclopentyl-1'-en-1-ylShow More⌵

Mol. Formula:
C21H27Cl2NO

M.W.:
380.36

63 activity values

61 unique targets

Type:
Small molecule

AlogP:
5.13

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA18612

Name:
2-(3,4-dimethoxyphenyl)-11,12-dimethoxy-3-oxatetracyclo[7.4.0.02,5.05,7]triShow More⌵

Mol. Formula:
C23H26O6

M.W.:
398.46

19 activity values

16 unique targets

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
66.38

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA275853

Name:
1-(3,4,5-trimethoxyphenyl)-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadShow More⌵

Mol. Formula:
C24H26O8

M.W.:
442.46

16 activity values

13 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
81.68

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA18530

Name:
4,5-dimethoxy-1-(3,4,5-trimethoxyphenyl)-11-oxatricyclo[7.2.1.02,7]dodeca-2Show More⌵

Mol. Formula:
C23H28O7

M.W.:
416.47

16 activity values

13 unique targets

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
75.61

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA18378

Name:
2-(3,4-dimethoxyphenyl)-13,14-dimethoxy-3,9-dioxapentacyclo[9.4.0.02,5.05,7Show More⌵

Mol. Formula:
C23H24O6

M.W.:
396.44

19 activity values

16 unique targets

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
55.38

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA18717

Name:
2-(3,4,5-trimethoxyphenyl)-3,9,14,16-tetraoxahexacyclo[9.7.0.02,5.05,7.06,1Show More⌵

Mol. Formula:
C23H22O7

M.W.:
410.42

12 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
64.61

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS