Compounds

Type:
Small molecule

AlogP:
5.49

Polar Surface Area:
149.58

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA406500

Name:
(3S,14R,17S,28R)-14,28-bis(4-hydroxy-3,5-dimethoxyphenyl)-1,12,15,26-tetraaShow More⌵

Mol. Formula:
C40H36N4O8

M.W.:
700.75

8 activity values

Type:
Small molecule

AlogP:
5.49

Polar Surface Area:
149.58

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA268076

Name:
(3R,14S,17R,28S)-14,28-bis[4-(benzyloxy)-3,5-dimethoxyphenyl]-1,12,15,26-teShow More⌵

Mol. Formula:
C54H48N4O8

M.W.:
881.00

Type:
Small molecule

AlogP:
9.24

Polar Surface Area:
127.58

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA258475

Name:
(3S,14R,17S,28R)-14,28-bis[4-(benzyloxy)-3,5-dimethoxyphenyl]-1,12,15,26-teShow More⌵

Mol. Formula:
C54H48N4O8

M.W.:
881.00

Type:
Small molecule

AlogP:
9.24

Polar Surface Area:
127.58

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA406242

Name:
(3R,14S,17R,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetraazaheptaShow More⌵

Mol. Formula:
C42H40N4O8

M.W.:
728.80

Type:
Small molecule

AlogP:
6.10

Polar Surface Area:
127.58

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA263123

Name:
(3S,14R,17S,28R)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetraazaheptaShow More⌵

Mol. Formula:
C42H40N4O8

M.W.:
728.80

Type:
Small molecule

AlogP:
6.10

Polar Surface Area:
127.58

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

Tryprostatin A

Name:
3-[6-Methoxy-2-(3-methyl-but-2-enyl)-1H-indol-3-ylmethyl]-hexahydro-pyrroloShow More⌵

Mol. Formula:
C22H27N3O3

M.W.:
381.48

47 activity values

27 unique targets

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
74.43

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA39517

Name:
3-[6-Methoxy-2-(3-methyl-but-2-enyl)-1H-indol-3-ylmethyl]-hexahydro-pyrroloShow More⌵

Mol. Formula:
C22H27N3O3

M.W.:
381.48

32 activity values

20 unique targets

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
74.43

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA38396

Name:
3-[2-(3-Methyl-but-2-enyl)-1H-indol-3-ylmethyl]-hexahydro-pyrrolo[1,2-a]pyrShow More⌵

Mol. Formula:
C21H25N3O2

M.W.:
351.45

41 activity values

22 unique targets

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
65.20

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA39220

Name:
3-[6-Methoxy-2-(3-methyl-but-2-enyl)-1H-indol-3-ylmethyl]-hexahydro-pyrroloShow More⌵

Mol. Formula:
C22H27N3O3

M.W.:
381.48

32 activity values

20 unique targets

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
74.43

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA288188

Name:
3-[2-(3-Methyl-but-2-enyl)-1H-indol-3-ylmethyl]-hexahydro-pyrrolo[1,2-a]pyrShow More⌵

Mol. Formula:
C21H25N3O2

M.W.:
351.45

36 activity values

22 unique targets

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
65.20

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA38718

Name:
3-[6-Methoxy-2-(3-methyl-but-2-enyl)-1H-indol-3-ylmethyl]-hexahydro-pyrroloShow More⌵

Mol. Formula:
C22H27N3O3

M.W.:
381.48

33 activity values

21 unique targets

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
74.43

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA35821

Name:
3-[2-(3-Methyl-but-2-enyl)-1H-indol-3-ylmethyl]-hexahydro-pyrrolo[1,2-a]pyrShow More⌵

Mol. Formula:
C21H25N3O2

M.W.:
351.45

35 activity values

21 unique targets

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
65.20

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA36668

Name:
3-[2-(3-Methyl-but-2-enyl)-1H-indol-3-ylmethyl]-hexahydro-pyrrolo[1,2-a]pyrShow More⌵

Mol. Formula:
C21H25N3O2

M.W.:
351.45

44 activity values

24 unique targets

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
65.20

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA424026

Name:
3-Hydroxy-2-{[(1R,3S)-1-(4-hydroxy-3,5-dimethoxy-phenyl)-2,3,4,9-tetrahydroShow More⌵

Mol. Formula:
C24H27N3O7

M.W.:
469.49

Type:
Small molecule

AlogP:
1.14

Polar Surface Area:
142.14

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA423478

Name:
3-Hydroxy-2-{[(1R,3S)-1-(4-hydroxy-3,5-dimethoxy-phenyl)-2,3,4,9-tetrahydroShow More⌵

Mol. Formula:
C24H27N3O7

M.W.:
469.49

Type:
Small molecule

AlogP:
1.14

Polar Surface Area:
142.14

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA22408

Name:
{[(1R,3S)-1-(4-Hydroxy-3,5-dimethoxy-phenyl)-2,3,4,9-tetrahydro-1H-beta-carShow More⌵

Mol. Formula:
C23H25N3O6

M.W.:
439.47

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
121.91

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA22742

Name:
1-[(1R,3S)-1-(4-Hydroxy-3,5-dimethoxy-phenyl)-2,3,4,9-tetrahydro-1H-beta-caShow More⌵

Mol. Formula:
C26H29N3O6

M.W.:
479.53

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
113.12

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA22353

Name:
2-{[(1R,3S)-1-(4-Hydroxy-3,5-dimethoxy-phenyl)-2,3,4,9-tetrahydro-1H-beta-cShow More⌵

Mol. Formula:
C26H31N3O6

M.W.:
481.55

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
121.91

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA22269

Name:
(6R,12aS)-6-(4-Hydroxy-3,5-dimethoxy-phenyl)-3-(R)-methyl-2,3,6,7,12,12a-heShow More⌵

Mol. Formula:
C23H23N3O5

M.W.:
421.45