Compounds

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2271138

Name:
4beta-NH2-Podophyllotoxin

Mol. Formula:
C22H23NO7

M.W.:
413.43

12 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
98.47

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2271137

Name:
4-Fluoro-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9Show More⌵

Mol. Formula:
C29H26FNO8

M.W.:
535.52

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2271136

Name:
3-Fluoro-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9Show More⌵

Mol. Formula:
C29H26FNO8

M.W.:
535.52

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2271135

Name:
3-Chloro-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9Show More⌵

Mol. Formula:
C29H26ClNO8

M.W.:
551.98

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2271134

Name:
2-Chloro-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9Show More⌵

Mol. Formula:
C29H26ClNO8

M.W.:
551.98

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2271133

Name:
2-Bromo-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-Show More⌵

Mol. Formula:
C29H26BrNO8

M.W.:
596.43

Type:
Small molecule

AlogP:
4.61

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2270932

Name:
4-Chloro-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9Show More⌵

Mol. Formula:
C29H26ClNO8

M.W.:
551.98

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2270931

Name:
3-Bromo-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-Show More⌵

Mol. Formula:
C29H26BrNO8

M.W.:
596.43

Type:
Small molecule

AlogP:
4.61

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2270930

Name:
4-Bromo-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-Show More⌵

Mol. Formula:
C29H26BrNO8

M.W.:
596.43

Type:
Small molecule

AlogP:
4.61

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2270929

Name:
2-Iodo-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hShow More⌵

Mol. Formula:
C29H26INO8

M.W.:
643.43

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2270928

Name:
3-Iodo-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hShow More⌵

Mol. Formula:
C29H26INO8

M.W.:
643.43

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2270927

Name:
4-Iodo-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hShow More⌵

Mol. Formula:
C29H26INO8

M.W.:
643.43

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
101.55

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2268494

Name:
Dysoxylumic acid A

Mol. Formula:
C31H40O12

M.W.:
604.65

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
185.49

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA2269407

Name:
Dysoxylumic acid B

Mol. Formula:
C31H40O14

M.W.:
636.65

Type:
Small molecule

AlogP:
-0.40

Polar Surface Area:
218.88

HBA:
13

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2269406

Name:
Dysoxylumic acid C

Mol. Formula:
C31H40O12

M.W.:
604.65

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
185.49

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA2269405

Name:
Dysoxylumic acid D

Mol. Formula:
C38H54O17

M.W.:
782.83

Type:
Small molecule

AlogP:
0.61

Polar Surface Area:
277.02

HBA:
16

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA2269404

Name:
Dysoxylumolide A

Mol. Formula:
C36H46O13

M.W.:
686.75

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
180.56

HBA:
13

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA2269403

Name:
Dysoxylumolide B

Mol. Formula:
C36H50O15

M.W.:
722.78

Type:
Small molecule

AlogP:
0.52

Polar Surface Area:
239.72

HBA:
15

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA2269402

Name:
Dysoxylumolide C

Mol. Formula:
C36H48O13

M.W.:
688.77