Compounds

Type:
Small molecule

AlogP:
1.27

Polar Surface Area:
116.67

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4215741

Name:
trans-(5-methyl-2-(2-(methylamino)phenyl)-4,5-dihydrothiazol-4-yl)methanol

Mol. Formula:
C12H16N2OS

M.W.:
236.34

Type:
Small molecule

AlogP:
1.97

Polar Surface Area:
44.62

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4214263

Name:
trans-(2-(furan-2-yl)-5-methyl-4,5-dihydrothiazol-4-yl)methanol

Mol. Formula:
C9H11NO2S

M.W.:
197.26

Type:
Small molecule

AlogP:
1.52

Polar Surface Area:
45.73

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4212435

Name:
rac-2-((4S,5S)-4-((1H-imidazol-4-yl)methyl)-5-methyl-4,5-dihydrothiazol-2-yShow More⌵

Mol. Formula:
C14H15N3OS

M.W.:
273.36

13 activity values

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
61.27

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA4211311

Name:
rac-2-((3aR,6aS)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]thiazol-2-yl)phenol

Mol. Formula:
C12H13NOS

M.W.:
219.31

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
32.59

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.79

DETAILS

ALA4210787

Name:
trans-3-(4-(hydroxymethyl)-5-methyl-4,5-dihydrothiazol-2-yl)naphthalen-2-ol

Mol. Formula:
C15H15NO2S

M.W.:
273.36

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
52.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA4209942

Name:
rac-2-(4-((1H-imidazol-4-yl)methyl)-5-phenyl-4,5-dihydrothiazol-2-yl)phenol

Mol. Formula:
C19H17N3OS

M.W.:
335.43

16 activity values

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
61.27

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4207529

Name:
(S)-methyl 2-((4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydrothiazole-4-caShow More⌵

Mol. Formula:
C18H20N4O4S

M.W.:
388.45

12 activity values

Type:
Small molecule

AlogP:
1.27

Polar Surface Area:
116.67

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4206418

Name:
trans-(5-methyl-2-phenyl-4,5-dihydrothiazol-4-yl)methanol

Mol. Formula:
C11H13NOS

M.W.:
207.30

Type:
Small molecule

AlogP:
1.93

Polar Surface Area:
32.59

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.80

DETAILS

ALA4205064

Name:
rac-2-(4-((1H-imidazol-4-yl)methyl)-4,5-dihydrothiazol-2-yl)phenol

Mol. Formula:
C13H13N3OS

M.W.:
259.33

Type:
Small molecule

AlogP:
2.22

Polar Surface Area:
61.27

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA4202582

Name:
trans-(2-(1H-indol-3-yl)-5-methyl-4,5-dihydrothiazol-4-yl)methanol

Mol. Formula:
C13H14N2OS

M.W.:
246.34

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
48.38

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA3706925

Name:
(1R)-1-(2-((S)-4-(6-cyanonaphthalen-1-yl)-2-methylpiperazin-1-yl)ethyl)-1,3Show More⌵

Mol. Formula:
C27H28N4O2

M.W.:
440.55

11 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
82.59

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3706924

Name:
(1R)-1-(2-((S)-4-(6-fluoronaphthalen-1-yl)-2-methylpiperazin-1-yl)ethyl)-1,Show More⌵

Mol. Formula:
C26H28FN3O2

M.W.:
433.53

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
58.80

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3706923

Name:
(1S)-1-(2-((S)-4-(6-fluoronaphthalen-1-yl)-2-methylpiperazin-1-yl)ethyl)-1,Show More⌵

Mol. Formula:
C26H28FN3O2

M.W.:
433.53

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
58.80

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2442266

Name:
(E)-5-((4-bromo-1H-indol-3-yl)methylene)-3-methyl-2-(methylimino)imidazolidShow More⌵

Mol. Formula:
C14H13BrN4O

M.W.:
333.19

Type:
Small molecule

AlogP:
2.32

Polar Surface Area:
60.49

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2260934

Name:
(+)-(S)-1-(2-(2,3-dichlorophenoxy)-1-phenylethyl)-4-methylpiperazine OxalatShow More⌵

Mol. Formula:
C21H24Cl2N2O5

M.W.:
455.34

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
15.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2260933

Name:
(-)-(R)-1-(2-(2,3-dichlorophenoxy)-1-phenylethyl)-4-methylpiperazine OxalatShow More⌵

Mol. Formula:
C21H24Cl2N2O5

M.W.:
455.34

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
15.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2260932

Name:
(+)-(S)-2-(2,3-dichlorophenoxy)-N-methyl-1-phenylethanamine Oxalate

Mol. Formula:
C17H17Cl2NO5

M.W.:
386.23

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.33

Polar Surface Area:
21.26

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA2260924

Name:
1-(2-(2,4-dibromophenoxy)ethyl)-4-methylpiperazine Oxalate

Mol. Formula:
C15H20Br2N2O5

M.W.:
468.14

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
15.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2260922

Name:
2-(2,5-dichlorophenoxy)-N-methylethanamine Oxalate

Mol. Formula:
C11H13Cl2NO5

M.W.:
310.13