Compounds

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
115.73

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2115347

Name:
(SS)-3-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-3-phenyl-propionic acid

Mol. Formula:
C20H22N2O5

M.W.:
370.40

Type:
Small molecule

AlogP:
2.07

Polar Surface Area:
115.73

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2115345

Name:
(2S)-2-{2-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanamido}-3-(1H-indShow More⌵

Mol. Formula:
C23H24N2O3S

M.W.:
408.52

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
82.19

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2115220

Name:
(2S,5S)-1-{2-[(S)-3-(4-Hydroxy-phenyl)-2-mercapto-propionylamino]-acetyl}-5Show More⌵

Mol. Formula:
C23H26N2O5S

M.W.:
442.54

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
106.94

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2114408

Name:
(RS)-3-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-4-phenyl-butyric acid

Mol. Formula:
C21H24N2O5

M.W.:
384.43

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
115.73

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2114407

Name:
(RS)3-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-3-phenyl-propionic acid

Mol. Formula:
C20H22N2O5

M.W.:
370.40

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.07

Polar Surface Area:
115.73

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2114403

Name:
(2S)-2-{2-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanamido}-3-(1H-indShow More⌵

Mol. Formula:
C23H24N2O3S

M.W.:
408.52

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
82.19

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2114222

Name:
(2R,5S)-1-[2-((S)-2-Mercapto-3-phenyl-propionylamino)-acetyl]-5-o-tolyl-pyrShow More⌵

Mol. Formula:
C23H26N2O4S

M.W.:
426.54

Type:
Small molecule

AlogP:
2.77

Polar Surface Area:
86.71

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2114220

Name:
(2S,5S)-1-{2-[(S)-3-(4-Hydroxy-phenyl)-2-mercapto-propionylamino]-acetyl}-5Show More⌵

Mol. Formula:
C23H26N2O5S

M.W.:
442.54

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
106.94

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2110347

Name:
(SSS) 2-(2-Benzyl-3-mercapto-5-methyl-hexanoylamino)-propionic acid

Mol. Formula:
C17H25NO3S

M.W.:
323.46

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
66.40

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2110258

Name:
(SRS) 2-(2-Benzyl-3-mercapto-5-methyl-hexanoylamino)-propionic acid

Mol. Formula:
C17H25NO3S

M.W.:
323.46

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
66.40

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1907968

Name:
(S)N-(1-Hydroxycarbamoyl-2-phenyl-ethyl)-malonamic acid

Mol. Formula:
C12H14N2O5

M.W.:
266.25

Type:
Small molecule

AlogP:
-0.31

Polar Surface Area:
115.73

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1907967

Name:
(R)N-(1-Benzyl-2-hydroxycarbamoyl-ethyl)-malonamic acid

Mol. Formula:
C13H16N2O5

M.W.:
280.28

Type:
Small molecule

AlogP:
0.08

Polar Surface Area:
115.73

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1907793

Name:
(R)N-[1-Benzyl-2-(hydroxy-methyl-carbamoyl)-ethyl]-malonamic acid

Mol. Formula:
C14H18N2O5

M.W.:
294.31

Type:
Small molecule

AlogP:
0.43

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1907792

Name:
(R)N-[1-(Hydroxy-methyl-carbamoyl)-2-phenyl-ethyl]-malonamic acid

Mol. Formula:
C13H16N2O5

M.W.:
280.28

Type:
Small molecule

AlogP:
0.04

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA1907791

Name:
(S)N-(1-Benzyl-2-hydroxycarbamoyl-ethyl)-malonamic acid

Mol. Formula:
C13H16N2O5

M.W.:
280.28

Type:
Small molecule

AlogP:
0.08

Polar Surface Area:
115.73

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1907790

Name:
(R)N-(1-Hydroxycarbamoyl-2-phenyl-ethyl)-malonamic acid

Mol. Formula:
C12H14N2O5

M.W.:
266.25

Type:
Small molecule

AlogP:
-0.31

Polar Surface Area:
115.73

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1794014

Name:
1-[(S)-2-((S)-2-Mercapto-3-methyl-butyrylamino)-3-methyl-pentanoyl]-octahydShow More⌵

Mol. Formula:
C20H34N2O4S

M.W.:
398.57

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
86.71

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1794012

Name:
(S)-3-(4-Hydroxy-phenyl)-2-[(S)-2-((S)-2-mercapto-3-methyl-pentanoylamino)-Show More⌵

Mol. Formula:
C20H30N2O5S

M.W.:
410.54

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
115.73

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1794011

Name:
(S)-3-(4-Hydroxy-phenyl)-2-[(S)-2-((S)-2-mercapto-3-methyl-pentanoylamino)-Show More⌵

Mol. Formula:
C25H32N2O5S

M.W.:
472.61