Compounds

ALA4218698

Name:
(3S,5R,10S,13R,14R,17R)-17-((R)-6-hydroxy-6-methylheptan-2-yl)-4,4,10,13,14Show More⌵

Mol. Formula:
C32H54O3

M.W.:
486.78

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.24

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4218328

Name:
(3S,5R,10S,13R,14R,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-4,4,10,13,14Show More⌵

Mol. Formula:
C30H50O2

M.W.:
442.73

35 activity values

7 unique targets

Type:
Small molecule

AlogP:
7.45

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4218029

Name:
(5aS,5bS,7aR,8R,10aR,10bS,12aR)-8-((R)-6-Hydroxy-6-methylheptan-2-yl)-1,1,5Show More⌵

Mol. Formula:
C30H50O4

M.W.:
474.73

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.82

Polar Surface Area:
59.06

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4217499

Name:
(R)-6-((3S,5R,10S,13R,14R,17R)-3-Methoxy-4,4,10,13,14-pentamethyl-2,3,4,5,6Show More⌵

Mol. Formula:
C31H54O2

M.W.:
458.77

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.33

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4217386

Name:
(5R,10S,13R,14R,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-4,4,10,13,14-peShow More⌵

Mol. Formula:
C30H51NO2

M.W.:
457.74

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.14

Polar Surface Area:
52.82

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4217081

Name:
(R)-2-hydroxy-6-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethylShow More⌵

Mol. Formula:
C30H50O3

M.W.:
458.73

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.85

Polar Surface Area:
57.53

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4216856

Name:
(5R,10S,14R,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-4,4-bis(hydroxymethShow More⌵

Mol. Formula:
C30H51NO4

M.W.:
489.74

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.87

Polar Surface Area:
82.28

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4216780

Name:
(3S,5R,10S,13R,14R,17R)-17-((2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl)-4,4Show More⌵

Mol. Formula:
C30H50O2

M.W.:
442.73

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.69

Polar Surface Area:
32.76

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4216567

Name:
(2R,3R,5R,10S,13R,14R,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-4,4,10,13Show More⌵

Mol. Formula:
C30H52O3

M.W.:
460.74

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.64

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4216491

Name:
(R,E)-4-((3S,5R,10S,13R,14R,17R)-3-Hydroxy-4,4,10,13,14-pentamethyl-2,3,4,5Show More⌵

Mol. Formula:
C27H45NO2

M.W.:
415.66

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.97

Polar Surface Area:
52.82

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4215522

Name:
(2R,3S,5R,6S)-2-(((R)-6-((3S,5R,10S,13R,14R,17R)-3-Hydroxy-4,4,10,13,14-penShow More⌵

Mol. Formula:
C36H62O7

M.W.:
606.89

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.50

Polar Surface Area:
119.61

HBA:
7

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4213644

Name:
(5S,8S,9S,10S,13R,14R,17R,E)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-4,4,10,Show More⌵

Mol. Formula:
C30H51NO3

M.W.:
473.74

37 activity values

5 unique targets

Type:
Small molecule

AlogP:
7.35

Polar Surface Area:
65.35

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4213408

Name:
(3S,5S,9R,10S,13R,14S,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-4,4,10,13Show More⌵

Mol. Formula:
C30H54O3

M.W.:
462.76

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.72

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4213107

Name:
(3S,5R,10S,13R,14R,17R)-3-hydroxy-17-((R)-6-hydroxy-6-methylheptan-2-yl)-4,Show More⌵

Mol. Formula:
C30H50O3

M.W.:
458.73

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.85

Polar Surface Area:
57.53

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

Dihydrolanosterol

Name:
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-((R)-6-methylheptan-2-yShow More⌵

Mol. Formula:
C30H52O

M.W.:
428.75

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
8.56

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4212968

Name:
2-(((3S,5R,10S,13R,14R,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-4,4,10,1Show More⌵

Mol. Formula:
C32H54O4

M.W.:
502.78

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
7.78

Polar Surface Area:
66.76

HBA:
3

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4212431

Name:
(5R,10S,13R,14R,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-4,4,10,13,14-peShow More⌵

Mol. Formula:
C31H53NO2

M.W.:
471.77

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.32

Polar Surface Area:
41.82

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4212102

Name:
(6R)-6-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,4,5,Show More⌵

Mol. Formula:
C30H52O3

M.W.:
460.74

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.64

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4210569

Name:
(5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-17-((R)-6-methylhept-5-en-2-yShow More⌵

Mol. Formula:
C31H51NO

M.W.:
453.76

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
9.12

Polar Surface Area:
21.59

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4209866

Name:
(3S,5R,10S,13R,14R,17R)-17-((R)-5-hydroxypentan-2-yl)-4,4,10,13,14-pentametShow More⌵

Mol. Formula:
C27H46O2

M.W.:
402.66

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.51

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS