Compounds

Type:
Small molecule

AlogP:
0.92

Polar Surface Area:
139.42

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3780191

Name:
L-pGlu-L-His(2,5-diiodo-1-propyl)-L-ProNH2

Mol. Formula:
C19H26I2N6O4

M.W.:
656.26

Type:
Small molecule

AlogP:
0.28

Polar Surface Area:
139.42

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3780802

Name:
L-pGlu-L-His(2,5-diiodo-1-ethyl)-L-ProNH2

Mol. Formula:
C18H24I2N6O4

M.W.:
642.24

Type:
Small molecule

AlogP:
-0.11

Polar Surface Area:
139.42

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3780633

Name:
L-pGlu-L-His(2,5-diiodo-1-methyl)-L-ProNH2

Mol. Formula:
C17H22I2N6O4

M.W.:
628.21

27 activity values

6 unique targets

Type:
Small molecule

AlogP:
-0.59

Polar Surface Area:
139.42

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3780836

Name:
L-pGlu-L-His(2,5-dichloro)-L-ProNH2

Mol. Formula:
C16H20Cl2N6O4

M.W.:
431.28

Type:
Small molecule

AlogP:
-0.50

Polar Surface Area:
150.28

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3781773

Name:
L-pGlu-L-His(5-iodo-1-benzyl)-L-ProNH2

Mol. Formula:
C23H27IN6O4

M.W.:
578.41

Type:
Small molecule

AlogP:
0.32

Polar Surface Area:
139.42

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3782037

Name:
L-pGlu-L-His(5-iodo-1-ethyl)-L-ProNH2

Mol. Formula:
C18H25IN6O4

M.W.:
516.34

Type:
Small molecule

AlogP:
-0.71

Polar Surface Area:
139.42

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3780645

Name:
L-pGlu-L-His(5-iodo-1-methyl)-L-ProNH2

Mol. Formula:
C17H23IN6O4

M.W.:
502.31

Type:
Small molecule

AlogP:
-1.19

Polar Surface Area:
139.42

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3781024

Name:
L-pGlu-L-His(5-bromo-1-benzyl)-L-ProNH2

Mol. Formula:
C23H27BrN6O4

M.W.:
531.41

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.48

Polar Surface Area:
139.42

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3780373

Name:
L-pGlu-L-His(5-bromo-1-propyl)-L-ProNH2

Mol. Formula:
C19H27BrN6O4

M.W.:
483.37

Type:
Small molecule

AlogP:
-0.16

Polar Surface Area:
139.42

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3779931

Name:
L-pGlu-L-His(5-bromo-1-ethyl)-L-ProNH2

Mol. Formula:
C18H25BrN6O4

M.W.:
469.34

Type:
Small molecule

AlogP:
-0.55

Polar Surface Area:
139.42

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3781522

Name:
L-pGlu-L-His(5-chloro-1-methyl)-L-ProNH2

Mol. Formula:
C17H23ClN6O4

M.W.:
410.86

Type:
Small molecule

AlogP:
-1.14

Polar Surface Area:
139.42

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3601786

Name:
N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1-ethyl-2,5-diiodo-1H-imidazolShow More⌵

Mol. Formula:
C18H21I2N7O3

M.W.:
637.22

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
136.10

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3601785

Name:
N-((S)-3-(5-bromo-1-methyl-1H-imidazol-4-yl)-1-((S)-2-carbamoylpyrrolidin-1Show More⌵

Mol. Formula:
C17H20BrN7O3

M.W.:
450.30

Type:
Small molecule

AlogP:
-0.21

Polar Surface Area:
136.10

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3601784

Name:
N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(2,5-diiodo-1H-imidazol-4-yl)-1Show More⌵

Mol. Formula:
C16H17I2N7O3

M.W.:
609.17

Type:
Small molecule

AlogP:
0.23

Polar Surface Area:
146.96

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3601783

Name:
3-amino-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(2,5-dibromo-1H-imidazoShow More⌵

Mol. Formula:
C16H18Br2N8O3

M.W.:
530.18

Type:
Small molecule

AlogP:
0.12

Polar Surface Area:
172.98

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3601782

Name:
3-amino-N-((S)-3-(5-bromo-1H-imidazol-4-yl)-1-((S)-2-carbamoylpyrrolidin-1-Show More⌵

Mol. Formula:
C16H19BrN8O3

M.W.:
451.29

Type:
Small molecule

AlogP:
-0.64

Polar Surface Area:
172.98

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3601781

Name:
N-((S)-3-(5-bromo-1H-imidazol-4-yl)-1-((S)-2-carbamoylpyrrolidin-1-yl)-1-oxShow More⌵

Mol. Formula:
C17H20BrN7O3

M.W.:
450.30

Type:
Small molecule

AlogP:
0.09

Polar Surface Area:
146.96

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3600450

Name:
(S)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(2-isopropyl-1H-imidazol-4-Show More⌵

Mol. Formula:
C20H32N6O3

M.W.:
404.52