Compounds

ALA3108973

Name:
(4aR,4bS,6aS,7S,9aS,11aR)-7-(heptyl(methyl)amino)-4a,6a-dimethyltetradecahyShow More⌵

Mol. Formula:
C26H46N2O

M.W.:
402.67

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.78

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA1628112

Name:
N-butyl-2-((2'R,7S,8R,9S,13S,14S)-3-hydroxy-13-methyl-5'-oxo-4',5',6,7,8,9,Show More⌵

Mol. Formula:
C28H39NO4

M.W.:
453.62

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.20

Polar Surface Area:
66.84

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1079154

Name:
N-pentyl-N-((4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadecahyShow More⌵

Mol. Formula:
C29H50N2O2

M.W.:
458.73

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.43

Polar Surface Area:
40.62

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA1079056

Name:
N-cyclopropyl-N-((4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadShow More⌵

Mol. Formula:
C23H36N2O2

M.W.:
372.55

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
40.62

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1079055

Name:
N-benzyl-N-((4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadecahyShow More⌵

Mol. Formula:
C27H38N2O2

M.W.:
422.61

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
40.62

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1078047

Name:
N-cyclohexyl-N-((4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadeShow More⌵

Mol. Formula:
C26H42N2O2

M.W.:
414.63

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
40.62

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1078531

Name:
N-hexyl-N-((4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadecahydShow More⌵

Mol. Formula:
C26H44N2O2

M.W.:
416.65

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
40.62

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1078432

Name:
N-propyl-N-((4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadecahyShow More⌵

Mol. Formula:
C23H38N2O2

M.W.:
374.57

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
40.62

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1077618

Name:
N-methyl-N-((4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadecahyShow More⌵

Mol. Formula:
C21H34N2O2

M.W.:
346.52

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
40.62

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1078932

Name:
(2'R,8R,9S,13S,14S)-5'-acetyl-3-hydroxy-13-methyl-4',5',6,7,8,9,11,12,13,14Show More⌵

Mol. Formula:
C24H30O4

M.W.:
382.50

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.53

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA1077715

Name:
(4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-7-(2-oxopyrrolidin-1-yl)tetShow More⌵

Mol. Formula:
C23H36N2O2

M.W.:
372.55

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
40.62

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

4-Androsten-3beta-ol-17-one

Name:
(8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-Show More⌵

Mol. Formula:
C19H28O2

M.W.:
288.43

8 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.88

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1078136

Name:
N-((4aR,4bS,6aS,7S,9aS,9bR,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indenShow More⌵

Mol. Formula:
C31H38N2O2

M.W.:
470.66

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.22

Polar Surface Area:
49.41

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1078622

Name:
N-((4aR,4bS,6aS,7S,9aS,9bR,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indenShow More⌵

Mol. Formula:
C24H40N2O2

M.W.:
388.60

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.52

Polar Surface Area:
49.41

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA1078522

Name:
(2'R,8R,9S,13S,14S)-5',5'-diethyl-3-hydroxy-13-methyl-4',5',6,7,8,9,11,12,1Show More⌵

Mol. Formula:
C26H36O3

M.W.:
396.57

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.13

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1078521

Name:
(2'R,8R,9S,13S,14S)-3-hydroxy-2-iodo-5',5',13-trimethyl-4',5',6,7,8,9,11,12Show More⌵

Mol. Formula:
C24H31IO3

M.W.:
494.41

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.95

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA1078002

Name:
17beta-[(N-Heptyl)cyclohexylmethylamino]-4-methyl-4-aza-5randrostan-3-one

Mol. Formula:
C33H58N2O

M.W.:
498.84

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.07

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1078191

Name:
(2'R,8R,9S,13S,14S)-methyl 3-hydroxy-5',5',13-trimethyl-6'-oxo-3',4',5',6,6Show More⌵

Mol. Formula:
C26H34O5

M.W.:
426.55

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.14

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA1078362

Name:
(2'R,8R,9S,13S,14S)-3-hydroxy-5',5',13-trimethyl-6'-oxo-3',4',5',6,6',7,8,9Show More⌵

Mol. Formula:
C25H33NO4

M.W.:
411.54

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
89.62

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1078361

Name:
(2'R,8R,9S,13S,14S)-2,4-dichloro-3-hydroxy-5',5',13-trimethyl-4',5',6,7,8,9Show More⌵

Mol. Formula:
C24H30Cl2O3

M.W.:
437.41

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.66

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.46

DETAILS