Compounds

ALA5265882

Name:
(S)-1,1'-(piperazine-1,4-diyl)bis(2-(((S)-5-hydroxy-1,2,3,4-tetrahydronaphtShow More⌵

Mol. Formula:
C34H48N4O4

M.W.:
576.78

Type:
---

AlogP:
3.61

Polar Surface Area:
87.56

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4074669

Name:
N-[4-[4-(2-[18F]fluoroethoxyphenyl)piperazin-1-yl]-butyl]-pyrazolo-[1,5-a]pShow More⌵

Mol. Formula:
C24H30FN5O2

M.W.:
438.54

16 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
62.11

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3764191

Name:
(rac)-4-(3-(4-methyl-5-(thiophen-3-yl)-4H-1,2,4-triazol-3-ylthio)propyl)-2-Show More⌵

Mol. Formula:
C21H23F3N4OS2

M.W.:
468.57

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
43.18

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3764833

Name:
(rac)-2-(4-bromophenyl)-4-(3-(4-methyl-5-(4-methyloxazol-5-yl)-4H-1,2,4-triShow More⌵

Mol. Formula:
C20H24BrN5O2S

M.W.:
478.42

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
69.21

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3765402

Name:
(rac)-4-(3-(4-methyl-5-(4-methyloxazol-5-yl)-4H-1,2,4-triazol-3-ylthio)propShow More⌵

Mol. Formula:
C21H27N5O2S

M.W.:
413.55

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.64

Polar Surface Area:
69.21

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3764586

Name:
(rac)-2-(2-fluoro-4-(trifluoromethyl)phenyl)-4-(3-(4-methyl-5-(4-methyloxazShow More⌵

Mol. Formula:
C21H23F4N5O2S

M.W.:
485.51

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.49

Polar Surface Area:
69.21

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3763418

Name:
(rac)-4-(4-(4-methyl-5-(4-methyloxazol-5-yl)-4H-1,2,4-triazol-3-ylthio)butyShow More⌵

Mol. Formula:
C22H26F3N5O2S

M.W.:
481.54

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.74

Polar Surface Area:
69.21

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3764557

Name:
(rac)-4-(3-(4-methyl-5-(4-methyloxazol-5-yl)-4H-1,2,4-triazol-3-ylthio)propShow More⌵

Mol. Formula:
C21H24F3N5O2S

M.W.:
467.52

31 activity values

18 unique targets

Type:
Small molecule

AlogP:
4.35

Polar Surface Area:
69.21

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3765754

Name:
(rac)-2-(4-fluorophenyl)-4-(3-(4-methyl-5-(4-methyloxazol-5-yl)-4H-1,2,4-trShow More⌵

Mol. Formula:
C20H24FN5O2S

M.W.:
417.51

30 activity values

17 unique targets

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
69.21

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3764884

Name:
(rac)-4-(3-(4-methyl-5-(thiazol-2-yl)-4H-1,2,4-triazol-3-ylthio)propyl)-2-(Show More⌵

Mol. Formula:
C20H22F3N5OS2

M.W.:
469.56

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
56.07

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3765072

Name:
(rac)-4-(3-(5-(4-(4H-1,2,4-triazol-4-yl)phenyl)-4-methyl-4H-1,2,4-triazol-3Show More⌵

Mol. Formula:
C25H26F3N7OS

M.W.:
529.59

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.64

Polar Surface Area:
73.89

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3764143

Name:
(rac)-2-(4-(trifluoromethyl)phenyl)-4-(3-(4-methyl-5-(4-(oxazol-2-yl)phenylShow More⌵

Mol. Formula:
C26H26F3N5O2S

M.W.:
529.59

27 activity values

14 unique targets

Type:
Small molecule

AlogP:
5.71

Polar Surface Area:
69.21

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3764597

Name:
(rac)-4-(5-(3-(2-(2-fluoro-4-(trifluoromethyl)phenyl)morpholino)propylthio)Show More⌵

Mol. Formula:
C24H25F4N5O2S

M.W.:
523.56

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.29

Polar Surface Area:
86.27

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3764639

Name:
(rac)-4-(4-methyl-5-(3-(2-(4-(trifluoromethyl)phenyl)morpholino)propylthio)Show More⌵

Mol. Formula:
C24H24F3N5OS

M.W.:
487.55

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
66.97

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3764830

Name:
(rac)-4-(4-methyl-5-(3-(2-(4-(trifluoromethyl)phenyl)morpholino)propylthio)Show More⌵

Mol. Formula:
C23H26F3N5O3S2

M.W.:
541.62

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
103.34

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3765267

Name:
(rac)-1-(4-(4-methyl-5-(3-(2-(4-(trifluoromethyl)phenyl)morpholino)propylthShow More⌵

Mol. Formula:
C25H27F3N4O2S

M.W.:
504.58

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
60.25

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3764212

Name:
(rac)-3-(4-methyl-5-(3-(2-(4-(trifluoromethyl)phenyl)morpholino)propylthio)Show More⌵

Mol. Formula:
C24H26F3N5O2S

M.W.:
505.57

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
86.27

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3765426

Name:
(rac)-4-(4-methyl-5-(3-(2-(4-(trifluoromethyl)phenyl)morpholino)propylthio)Show More⌵

Mol. Formula:
C24H26F3N5O2S

M.W.:
505.57

27 activity values

17 unique targets

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
86.27

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3765422

Name:
(rac)-5-(4-methyl-5-(3-(2-(4-(trifluoromethyl)phenyl)morpholino)propylthio)Show More⌵

Mol. Formula:
C23H25F3N6O2S

M.W.:
506.55

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
99.16

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3764306

Name:
(rac)-5-(4-methyl-5-(3-(2-(4-(trifluoromethyl)phenyl)morpholino)propylthio)Show More⌵

Mol. Formula:
C23H25F3N6O2S

M.W.:
506.55

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
99.16

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS