Compounds

ALA3221572

Name:
N-[(1-Butylpiperidin-4-yl)methyl]-6-chloro-1H-benzimidazole-4-carbothioamidShow More⌵

Mol. Formula:
C18H25ClN4S

M.W.:
364.95

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
43.95

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3221571

Name:
N-[(1-Butylpiperidin-4-yl)methyl]-1H-benzimidazole-4-carbothioamide

Mol. Formula:
C18H26N4S

M.W.:
330.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
43.95

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3126112

Name:
(1-methylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydrobenzo[b][1,4]dioShow More⌵

Mol. Formula:
C16H21ClN2O4

M.W.:
340.81

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.19

Polar Surface Area:
74.02

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3126109

Name:
(1-(2-Fluoroethyl)piperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydrobenzo[bShow More⌵

Mol. Formula:
C17H22ClFN2O4

M.W.:
372.82

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
74.02

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3126108

Name:
(1-(3-Fluoropropyl)piperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydrobenzo[Show More⌵

Mol. Formula:
C18H24ClFN2O4

M.W.:
386.85

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
74.02

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2448165

Name:
4-Amino-N-(1R,3S,4R,7R)-1-aza-tricyclo[3.3.1.0*3,7*]non-4-yl-5-chloro-2-metShow More⌵

Mol. Formula:
C16H20ClN3O2

M.W.:
321.81

24 activity values

14 unique targets

Type:
Small molecule

AlogP:
1.61

Polar Surface Area:
67.59

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2448137

Name:
4-Amino-N-(1R,3S,4R,7R)-1-aza-tricyclo[3.3.1.0*3,7*]non-4-yl-5-chloro-2-metShow More⌵

Mol. Formula:
C16H20ClN3O2

M.W.:
321.81

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.61

Polar Surface Area:
67.59

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2440470

Name:
(1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 4-methoxy-2-(3-methyl-Show More⌵

Mol. Formula:
C20H29N5O6S

M.W.:
467.55

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.86

Polar Surface Area:
135.89

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2440469

Name:
(1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 5-fluoro-2-(3-methyl-1Show More⌵

Mol. Formula:
C19H26FN5O5S

M.W.:
455.51

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
126.66

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2440468

Name:
(1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 2-(3-methyl-1,2,4-oxadShow More⌵

Mol. Formula:
C19H27N5O5S

M.W.:
437.52

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.85

Polar Surface Area:
126.66

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2115017

Name:
(2-Ethoxy-phenyl)-carbamic acid 2-((3S,5R)-3,5-dimethyl-piperidin-1-yl)-ethShow More⌵

Mol. Formula:
C18H28N2O3

M.W.:
320.43

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
50.80

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2111147

Name:
5-Chloro-2,2-dimethyl-2,3-dihydro-benzofuran-7-carboxylic acid (8-methyl-8-Show More⌵

Mol. Formula:
C19H25ClN2O2

M.W.:
348.87

22 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
41.57

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA1907770

Name:
4-Amino-N-(5-aza-tricyclo[3.2.1.0*2,7*]oct-1-yl)-5-chloro-2-methoxy-benzamiShow More⌵

Mol. Formula:
C15H18ClN3O2

M.W.:
307.78

10 activity values

10 unique targets

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
67.59

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA1729

Name:
4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl]-2-methoxy-piperidin-4-yShow More⌵

Mol. Formula:
C23H29ClFN3O4

M.W.:
465.95

1,100 activity values

182 unique targets

Type:
Small molecule

AlogP:
3.36

Polar Surface Area:
86.05

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA558226

Name:
4-Amino-N-(1-aza-tricyclo[3.3.1.0*3,7*]non-4-yl)-5-chloro-2-methoxy-benzamiShow More⌵

Mol. Formula:
C16H21Cl2N3O2

M.W.:
358.27

11 activity values

11 unique targets

Type:
Small molecule

AlogP:
1.61

Polar Surface Area:
67.59

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA371883

Name:
exo-2,3-dihydro-3,3-dimethyl-N-[(hexahydro-lH-pyrrolizin-1S-yl)methyl]-2-oxShow More⌵

Mol. Formula:
C19H25N3O2

M.W.:
327.43

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
52.65

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA202434

Name:
N-exo-((4S,7alphaS)-tetrahydro-1H-pyrrolizin-4(5H)-yl)-6-chloroimidazo[1,2-Show More⌵

Mol. Formula:
C16H19ClN4O

M.W.:
318.81

12 activity values

11 unique targets

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
49.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA383554

Name:
N-exo-((4S,7alphaS)-tetrahydro-1H-pyrrolizin-4(5H)-yl)imidazo-[1,2-a]pyridiShow More⌵

Mol. Formula:
C16H20N4O

M.W.:
284.36

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
49.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA202149

Name:
N-exo-(tetrahydro-lH-pyrrolizin-4(5H)-ylmethyl)-3-ethylimidazo[1,2-a]pyridiShow More⌵

Mol. Formula:
C18H24N4O

M.W.:
312.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
49.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA202148

Name:
N-exo-(tetrahydro-1H-pyrrolizin-4(5H)-ylmethyl)-3-ethylindolizine-1-carboxaShow More⌵

Mol. Formula:
C19H25N3O

M.W.:
311.43

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
36.75

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.94

DETAILS