Compounds

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
77.31

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4217181

Name:
2-((2S,5S)-4-(1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl)-5-(4-chlorobShow More⌵

Mol. Formula:
C21H30ClN7O2

M.W.:
447.97

Type:
Small molecule

AlogP:
1.71

Polar Surface Area:
114.61

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4214868

Name:
methyl 2-((2S,5S)-4-(1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl)-5-(4-Show More⌵

Mol. Formula:
C22H32ClN7O2

M.W.:
462.00

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
103.61

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4214737

Name:
5-(4-((2S,5S)-2-(4-chlorobenzyl)-4,5-diisobutylpiperazin-1-yl)piperidin-1-yShow More⌵

Mol. Formula:
C26H42ClN7

M.W.:
488.12

Type:
Small molecule

AlogP:
4.31

Polar Surface Area:
77.31

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4214400

Name:
(3S,7R,8aS)-2-(1-(5-amino-4H-1,2,4-triazol-3-yl)piperidin-4-yl)-3-(4-chloroShow More⌵

Mol. Formula:
C21H30ClN7O

M.W.:
431.97

Type:
Small molecule

AlogP:
1.37

Polar Surface Area:
97.54

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4211874

Name:
3-(4-((2S,5S)-2-(4-chlorobenzyl)-5-isobutylpiperazin-1-yl)piperidin-1-yl)-1Show More⌵

Mol. Formula:
C22H34ClN7

M.W.:
432.02

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
86.10

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4211133

Name:
(2S,5S)-methyl 4-(1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl)-5-(4-chlShow More⌵

Mol. Formula:
C21H30ClN7O2

M.W.:
447.97

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
103.61

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4210328

Name:
3-(4-((2S,5S)-2-(4-chlorobenzyl)-5-methyl-4-(methylsulfonyl)piperazin-1-yl)Show More⌵

Mol. Formula:
C20H30ClN7O2S

M.W.:
468.03

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
111.45

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4209639

Name:
2-((2S,5S)-4-(1-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-4-yl)-5-(4-chlorobShow More⌵

Mol. Formula:
C23H35ClN8O

M.W.:
475.04

Type:
Small molecule

AlogP:
1.71

Polar Surface Area:
97.62

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4207091

Name:
5-(4-((3S,9aS)-3-(4-chlorobenzyl)hexahydro-1H-pyrido[1,2-a]pyrazin-2(6H)-ylShow More⌵

Mol. Formula:
C22H32ClN7

M.W.:
430.00

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
77.31

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4206372

Name:
5-(4-((2S,5S)-2-(4-chlorobenzyl)-4-isobutyl-5-methylpiperazin-1-yl)piperidiShow More⌵

Mol. Formula:
C23H36ClN7

M.W.:
446.04

19 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
77.31

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4205641

Name:
1-((2S,5S)-4-(1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl)-5-(4-chlorobShow More⌵

Mol. Formula:
C21H30ClN7O

M.W.:
431.97

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
94.38

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4204446

Name:
5-(4-((2S,5S)-2,4-bis(4-chlorobenzyl)-5-methylpiperazin-1-yl)piperidin-1-ylShow More⌵

Mol. Formula:
C26H33Cl2N7

M.W.:
514.51

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
77.31

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4202739

Name:
(3S,7S,8aS)-2-(1-(5-amino-4H-1,2,4-triazol-3-yl)piperidin-4-yl)-3-(4-chloroShow More⌵

Mol. Formula:
C21H30ClN7O

M.W.:
431.97

Type:
Small molecule

AlogP:
1.37

Polar Surface Area:
97.54

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4103842

Name:
1-(3-Amino-1H-1,2,4-triazol-5-yl)-N-(4-ethylphenethyl)-N-methylpiperidin-4-Show More⌵

Mol. Formula:
C18H28N6

M.W.:
328.46

Type:
Small molecule

AlogP:
2.09

Polar Surface Area:
74.07

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4103374

Name:
N-((1-(3-Amino-1H-1,2,4-triazol-5-yl)piperidin-4-yl)methyl)-4-bromobenzamidShow More⌵

Mol. Formula:
C15H19BrN6O

M.W.:
379.26

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
99.93

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4098997

Name:
1-(3-Amino-1H-1,2,4-triazol-5-yl)-N-(4-bromophenethyl)-N-ethylpiperidin-4-aShow More⌵

Mol. Formula:
C17H25BrN6

M.W.:
393.33

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
74.07

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4095625

Name:
N-(1-(3-Amino-1H-1,2,4-triazol-5-yl)piperidin-4-yl)-1-(4-bromophenyl)-N-metShow More⌵

Mol. Formula:
C15H21BrN6O2S

M.W.:
429.34

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
108.21

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4091907

Name:
1-(3-Amino-1H-1,2,4-triazol-5-yl)-N-(4-cyclopropylphenethyl)-N-methylpiperiShow More⌵

Mol. Formula:
C19H28N6

M.W.:
340.48

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
74.07

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4087924

Name:
N-(1-(3-Amino-1H-1,2,4-triazol-5-yl)piperidin-4-yl)-2-(4-bromophenyl)acetamShow More⌵

Mol. Formula:
C15H19BrN6O

M.W.:
379.26