Compounds

ALA5281610

Name:

Mol. Formula:
C22H25Cl2N3O2S

M.W.:
466.43

Type:
---

AlogP:
4.37

Polar Surface Area:
43.86

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5276627

Name:

Mol. Formula:
C27H33N3O2

M.W.:
431.58

Type:
---

AlogP:
4.96

Polar Surface Area:
36.02

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5289078

Name:
(+)-Pentazocine

Mol. Formula:
C19H27NO

M.W.:
285.43

Type:
---

AlogP:
3.88

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5270567

Name:

Mol. Formula:
C26H31N3O2

M.W.:
417.55

Type:
---

AlogP:
4.57

Polar Surface Area:
36.02

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5270179

Name:

Mol. Formula:
C28H35N3O2

M.W.:
445.61

Type:
---

AlogP:
5.35

Polar Surface Area:
36.02

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5202041

Name:
(5aS,8aS)-7-(tetrahydro-2H-pyran-4-yl)-3-(4-(trifluoromethyl)phenyl)-4,5a,6Show More⌵

Mol. Formula:
C19H21F3N4O2

M.W.:
394.40

3 activity values

2 unique targets

Type:
---

AlogP:
2.90

Polar Surface Area:
52.41

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA5190165

Name:
(5aS,8aS)-3-(2-chloro-4-(trifluoromethyl)phenyl)-7-(tetrahydro-2H-pyran-4-yShow More⌵

Mol. Formula:
C19H20ClF3N4O2

M.W.:
428.84

3 activity values

2 unique targets

Type:
---

AlogP:
3.55

Polar Surface Area:
52.41

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA5094130

Name:
rac-4-(4-(pyrrolidin-3-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoicShow More⌵

Mol. Formula:
C28H22F3NO2

M.W.:
461.48

6 activity values

4 unique targets

Type:
Unknown

AlogP:
6.97

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5087295

Name:
4-(4-((1R,4R,6S)-2-Azabicydo[2.2.1]heptan-6-yl)phenyl)-7-(4-(trifluoromethyShow More⌵

Mol. Formula:
C30H24F3NO2

M.W.:
487.52

6 activity values

4 unique targets

Type:
Unknown

AlogP:
7.36

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5085145

Name:
4-(4-((1R,2R,4R)-4-Amino-2-(hydroxymethyl)cyclopentyl)phenyl)-7-(4-(trifluoShow More⌵

Mol. Formula:
C30H26F3NO3

M.W.:
505.54

12 activity values

10 unique targets

Type:
Unknown

AlogP:
6.70

Polar Surface Area:
83.55

HBA:
3

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5083773

Name:
4-(4-((1R,4R,6S)-3-oxo-2-azabicydo[2.2.1]heptan-6-yl)phenyl)-7-(4-trifluoroShow More⌵

Mol. Formula:
C30H22F3NO3

M.W.:
501.50

27 activity values

14 unique targets

Type:
Unknown

AlogP:
6.88

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5083619

Name:
4-(4-((1S,2S,4S)-4-Amino-2-(hydroxymethyl)cyclopentyl)phenyl)-7-(4-(trifluoShow More⌵

Mol. Formula:
C30H26F3NO3

M.W.:
505.54

3 activity values

3 unique targets

Type:
Unknown

AlogP:
6.70

Polar Surface Area:
83.55

HBA:
3

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5079102

Name:
4-(4-((1R,55,8r)-8-Hydroxy-3-azabicyclo[3.2.1]octan-8-yl)-phenyl)-7-(4-trifShow More⌵

Mol. Formula:
C31H26F3NO3

M.W.:
517.55

7 activity values

5 unique targets

Type:
Unknown

AlogP:
6.71

Polar Surface Area:
69.56

HBA:
3

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5076678

Name:
4-(4-((1S,2S,4S)-4-Amino-2-carboxycyclopentyl)phenyl)-7-(4-(trifluoromethylShow More⌵

Mol. Formula:
C30H24F3NO4

M.W.:
519.52

6 activity values

4 unique targets

Type:
Unknown

AlogP:
6.80

Polar Surface Area:
100.62

HBA:
3

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5076127

Name:
4-(4-((1R,4R,5R)-3-Oxo-2-azabicyclo[2.2.1]heptan-5-yl)phenyl)-7-(4-(trifluoShow More⌵

Mol. Formula:
C30H22F3NO3

M.W.:
501.50

10 activity values

8 unique targets

Type:
Unknown

AlogP:
6.88

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4854018

Name:
2-(dimethylamino)-2-oxoethyl 4-(4-(1-acetylpiperidin-4-yl)phenyl)-7-(4-(triShow More⌵

Mol. Formula:
C35H33F3N2O4

M.W.:
602.65

5 activity values

4 unique targets

Type:
Unknown

AlogP:
7.16

Polar Surface Area:
66.92

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4574793

Name:
4-(4-(5-chloropyridin-2-yl)-1,4-diazepan-1-yl)-1-(4-fluorophenyl)butan-1-onShow More⌵

Mol. Formula:
C20H23ClFN3O

M.W.:
375.88

21 activity values

11 unique targets

Type:
Unknown

AlogP:
4.05

Polar Surface Area:
36.44

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

Roluperidone

Name:
ROLUPERIDONE

Mol. Formula:
C22H23FN2O2

M.W.:
366.44

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
40.62

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4286421

Name:
4-(2-(1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)ethyl)morpholine

Mol. Formula:
C19H25N3O

M.W.:
311.43

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
30.29

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA4104454

Name:
N-(3-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-4-nitro-3-(trifShow More⌵

Mol. Formula:
C21H24F3N3O4

M.W.:
439.43

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.49

Polar Surface Area:
76.87

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS