Compounds

Type:
Small molecule

AlogP:
2.77

Polar Surface Area:
162.06

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4086264

Name:
(2S,4S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanamido)-1-((S)-2-((S)-1Show More⌵

Mol. Formula:
C29H35F3N4O6

M.W.:
592.62

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
162.06

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4078112

Name:
(2S,4S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanamido)-1-((S)-2-((S)-1Show More⌵

Mol. Formula:
C30H37F3N4O6

M.W.:
606.64

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
162.06

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4067185

Name:
(2S,4S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanamido)-1-((S)-2-((S)-1Show More⌵

Mol. Formula:
C28H33F3N4O6

M.W.:
578.59

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
162.06

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3665969

Name:
US8785477, Vildagliptin

Mol. Formula:
C17H25N3O2

M.W.:
303.41

Type:
Small molecule

AlogP:
1.17

Polar Surface Area:
76.36

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3665968

Name:
US8785477, 26

Mol. Formula:
C24H26F3N3O4S

M.W.:
509.55

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
100.78

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3665967

Name:
US8785477, 20

Mol. Formula:
C21H28F3N3O2

M.W.:
411.47

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
66.64

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3665966

Name:
US8785477, 17

Mol. Formula:
C21H23F3N4O2

M.W.:
420.44

Type:
Small molecule

AlogP:
1.73

Polar Surface Area:
90.43

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3665965

Name:
US8785477, 12

Mol. Formula:
C20H24F3N3O2

M.W.:
395.43

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
66.64

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3665964

Name:
US8785477, 8

Mol. Formula:
C20H25F4N3O2

M.W.:
415.43

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
66.64

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3665963

Name:
US8785477, 3

Mol. Formula:
C19H25F3N4O2

M.W.:
398.43

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
69.88

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3665962

Name:
US8785477, 1

Mol. Formula:
C17H22F3N3O

M.W.:
341.38

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
49.57

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

rac-Sitagliptin

Name:
US8785477, Sitagliptin

Mol. Formula:
C16H15F6N5O

M.W.:
407.32

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.02

Polar Surface Area:
77.04

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

Teneligliptin

Name:
3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidiShow More⌵

Mol. Formula:
C22H30N6OS

M.W.:
426.59

98 activity values

66 unique targets

Type:
Small molecule

AlogP:
1.57

Polar Surface Area:
56.64

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1161919

Name:
1-(1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-1,4,5,6-tetrahydropyrrolo[3,4-d]imiShow More⌵

Mol. Formula:
C19H20N6O2

M.W.:
364.41

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
0.96

Polar Surface Area:
108.25

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA1161916

Name:
1-(7-(2-cyanobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yShow More⌵

Mol. Formula:
C20H23N7O2

M.W.:
393.45

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.28

Polar Surface Area:
114.87

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1161915

Name:
1-(1-(2-cyanobenzyl)-5,6-dimethyl-4,7-dioxo-4,5,6,7-tetrahydro-1H-imidazo[4Show More⌵

Mol. Formula:
C20H23N7O2

M.W.:
393.45

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.28

Polar Surface Area:
114.87

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA541664

Name:
4-(2-(1-((4-carbamoylphenoxy)methyl)cyclopentylamino)acetyl)-3H-thiophenium

Mol. Formula:
C19H22N2O3S

M.W.:
358.46

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
81.42

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA554799

Name:
2-((S)-2-Amino-3-methyl-pentanoyl)-pyrazolidine-1-carbaldehyde hydrochloridShow More⌵

Mol. Formula:
C10H20ClN3O2

M.W.:
249.74

Type:
Small molecule

AlogP:
-0.03

Polar Surface Area:
66.64

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA556196

Name:
2-((S)-2-Amino-3-methyl-pentanoyl)-pyrazolidine-1-carboxylic acid (2-trifluShow More⌵

Mol. Formula:
C17H24ClF3N4O2

M.W.:
408.85