Compounds

ALA5270628

Name:
3-(1-(mesitylsulfonyl)piperidin-4-yl)-1,3-diazabicyclo[2.2.2]octane

Mol. Formula:
C20H31N3O2S

M.W.:
377.55

Type:
---

AlogP:
2.50

Polar Surface Area:
43.86

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA5281526

Name:
4-methyl-1'-((4'-methyl-[1,1'-biphenyl]-4-yl)sulfonyl)-1,4'-bipiperidine

Mol. Formula:
C24H32N2O2S

M.W.:
412.60

Type:
---

AlogP:
4.55

Polar Surface Area:
40.62

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA5285995

Name:
N-benzyl-1-(mesitylsulfonyl)piperidin-4-amine

Mol. Formula:
C21H28N2O2S

M.W.:
372.53

Type:
---

AlogP:
3.55

Polar Surface Area:
49.41

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA5285729

Name:
1-(1-(mesitylsulfonyl)piperidin-4-yl)-1-methylpyrrolidin-1-ium

Mol. Formula:
C19H31N2O2S+

M.W.:
351.54

Type:
---

AlogP:
3.01

Polar Surface Area:
37.38

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA5284923

Name:
1'-((4-isopropoxyphenyl)sulfonyl)-4-methyl-1,4'-bipiperidine

Mol. Formula:
C20H32N2O3S

M.W.:
380.55

Type:
---

AlogP:
3.36

Polar Surface Area:
49.85

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2368401

Name:
(7S,8R)-6-Allylamino-7,8-dimethyl-8-propyl-5,6,7,8-tetrahydro-naphthalen-2-Show More⌵

Mol. Formula:
C17H23NO

M.W.:
257.38

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2337346

Name:
(1R,3aR,4S,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-5-[(5-iodofuran-2-ylmethyl)-amShow More⌵

Mol. Formula:
C24H40INO2

M.W.:
501.49

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.38

Polar Surface Area:
45.40

HBA:
3

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2337345

Name:
(1R,3aR,4S,5S,7aR)-5-Benzylamino-1-((R)-1,5-dimethylhexyl)-3a,7a-dimethylocShow More⌵

Mol. Formula:
C26H43NO

M.W.:
385.64

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.18

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA2336939

Name:
(1R,3aR,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-5-(2,3-dimethylphenylamino)-3a,7aShow More⌵

Mol. Formula:
C27H43NO

M.W.:
397.65

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
7.33

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2336938

Name:
(1R,3aR,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-5-(2,6-dimethylmorpholine-4-yl)-3Show More⌵

Mol. Formula:
C25H45NO2

M.W.:
391.64

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.71

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2336937

Name:
(1R,3aR,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-3a,7adimethyl-5-[(pyridin-3-ylmetShow More⌵

Mol. Formula:
C25H40N2O

M.W.:
384.61

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.79

Polar Surface Area:
41.99

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2336936

Name:
(1R,3aR,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-3a,7adimethyl-5-(4-methylpiperaziShow More⌵

Mol. Formula:
C25H45NO

M.W.:
375.64

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.33

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2336935

Name:
(1R,3aR,5S,7aR)-5-Dimethylamino-1-((R)-1,5-dimethylhexyl)-3a,7a-dimethyloctShow More⌵

Mol. Formula:
C21H39NO

M.W.:
321.55

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.16

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2336924

Name:
(1R,3aR,4S,5S,7aR)-5-(2,3-Dichlorobenzylamino)-1-((R)-1,5-dimethylhexyl)-3aShow More⌵

Mol. Formula:
C26H41Cl2NO

M.W.:
454.53

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
7.49

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2336923

Name:
(1R,3aR,4S,5S,7aR)-5-(2,4-Dichlorobenzylamino)-1-((R)-1,5-dimethylhexyl)-3aShow More⌵

Mol. Formula:
C26H41Cl2NO

M.W.:
454.53

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
7.49

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2336922

Name:
(1R,3aR,4S,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-3a,7adimethyl-5-(pent-4-enylamShow More⌵

Mol. Formula:
C24H45NO

M.W.:
363.63

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.95

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2336921

Name:
(1R,3aR,4S,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-5-[(furan-3-ylmethyl)-amino]-3Show More⌵

Mol. Formula:
C24H41NO2

M.W.:
375.60

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.78

Polar Surface Area:
45.40

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2336920

Name:
(1R,4S,5S,7aR)-5-(3-Chlorobenzylamino)-1-((R)-1,5-dimethylhexyl)-7a-methyloShow More⌵

Mol. Formula:
C26H42ClNO

M.W.:
420.08

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.84

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2311153

Name:
[11C]-1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine

Mol. Formula:
C23H32N2O2

M.W.:
367.52

13 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.50

Polar Surface Area:
24.94

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2172352

Name:
6,7-Dimethoxy-2-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline

Mol. Formula:
C20H25NO3

M.W.:
327.42

20 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
30.93

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.81

DETAILS