Compounds

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3605188

Name:
Methyl(2R)-2-[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-2',17-dioxohexadecahydrShow More⌵

Mol. Formula:
C31H41NO5

M.W.:
507.67

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3605187

Name:
Methyl(2S)-2-[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-2',17-dioxohexadecahydrShow More⌵

Mol. Formula:
C31H41NO5

M.W.:
507.67

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3605186

Name:
Methyl(2R)-2-[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-2',17-dioxohexadecahydrShow More⌵

Mol. Formula:
C28H43NO5

M.W.:
473.65

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3605185

Name:
Methyl(2S)-2-[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-2',17-dioxohexadecahydrShow More⌵

Mol. Formula:
C28H43NO5

M.W.:
473.65

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3605184

Name:
(3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethyltetradecahydro-6'H-spiro[Show More⌵

Mol. Formula:
C29H39NO3

M.W.:
449.64

10 activity values

Type:
Small molecule

AlogP:
5.40

Polar Surface Area:
46.61

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3605183

Name:
(3R,5S,5'R,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethyl-5'-(2-methylpropyl)tShow More⌵

Mol. Formula:
C33H47NO3

M.W.:
505.74

Type:
Small molecule

AlogP:
6.81

Polar Surface Area:
46.61

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3605182

Name:
(3R,5S,5'S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethyl-5'-(2-methylpropyl)tShow More⌵

Mol. Formula:
C33H47NO3

M.W.:
505.74

Type:
Small molecule

AlogP:
6.81

Polar Surface Area:
46.61

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3605181

Name:
(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyltetradecahydro-6'H-spiro[cyclopentaShow More⌵

Mol. Formula:
C22H33NO3

M.W.:
359.51

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3605115

Name:
(3R,5S,5'R,8R,9S,10S,13S,14S)-10,13-dimethyl-5'-(2-methylpropyl)tetradecahyShow More⌵

Mol. Formula:
C26H41NO3

M.W.:
415.62

Type:
Small molecule

AlogP:
4.90

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3605114

Name:
(3R,5S,5'S,8R,9S,10S,13S,14S)-10,13-dimethyl-5'-(2-methylpropyl)tetradecahyShow More⌵

Mol. Formula:
C26H41NO3

M.W.:
415.62

Type:
Small molecule

AlogP:
4.90

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3088217

Name:
(3R,5S,8R,9S,10S,13S,14S)-3-((2,5-dimethyl-4-(2-(trifluoromethyl)phenylsulfShow More⌵

Mol. Formula:
C33H47F3N2O4S

M.W.:
624.81

17 activity values

5 unique targets

Type:
Small molecule

AlogP:
6.13

Polar Surface Area:
77.92

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3088216

Name:
(S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one

Mol. Formula:
C23H27NO2

M.W.:
349.47

1 unique targets

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3088091

Name:
(S)-3-benzyl-1-oxa-4-azaspiro[5.5]undecan-2-one

Mol. Formula:
C16H21NO2

M.W.:
259.35

1 unique targets

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.83

DETAILS

ALA3088090

Name:
(2'R,5S,5'R,8R,9S,10S,13S,14S)-4',5'-dibenzyl-10,13-dimethyltetradecahydrosShow More⌵

Mol. Formula:
C36H45NO3

M.W.:
539.76

8 activity values

Type:
Small molecule

AlogP:
7.01

Polar Surface Area:
46.61

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3088089

Name:
(2'R,5S,5'S,8R,9S,10S,13S,14S)-4',5'-dibenzyl-10,13-dimethyltetradecahydrosShow More⌵

Mol. Formula:
C36H45NO3

M.W.:
539.76

9 activity values

Type:
Small molecule

AlogP:
7.01

Polar Surface Area:
46.61

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3088088

Name:
(2'R,5S,5'R,8R,9S,10S,13S,14S)-5'-benzyl-10,13-dimethyltetradecahydrospiro[Show More⌵

Mol. Formula:
C29H39NO3

M.W.:
449.64

7 activity values

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3088087

Name:
(2'R,5S,5'S,8R,9S,10S,13S,14S)-5'-benzyl-10,13-dimethyltetradecahydrospiro[Show More⌵

Mol. Formula:
C29H39NO3

M.W.:
449.64

9 activity values

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1091286

Name:
2,6-bis(3-methoxy-4-(tetrahydro-2H-pyran-3-yloxy)benzylidene)cyclohexanone

Mol. Formula:
C32H38O7

M.W.:
534.65

3 activity values

Type:
Small molecule

AlogP:
6.04

Polar Surface Area:
72.45

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1091612

Name:
2,6-bis(4-(tetrahydro-2H-pyran-3-yloxy)benzylidene)cyclohexanone

Mol. Formula:
C30H34O5

M.W.:
474.60

3 activity values