Compounds

Type:
Small molecule

AlogP:
1.19

Polar Surface Area:
98.23

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3960222

Name:
US9212206, V

Mol. Formula:
C21H33N3O5S

M.W.:
439.58

Type:
Small molecule

AlogP:
1.25

Polar Surface Area:
98.23

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3954917

Name:
US9212206, VII

Mol. Formula:
C20H33N3O5S

M.W.:
427.57

Type:
Small molecule

AlogP:
1.24

Polar Surface Area:
98.23

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3932740

Name:
US9212206, VI

Mol. Formula:
C21H33N3O5S

M.W.:
439.58

Type:
Small molecule

AlogP:
1.39

Polar Surface Area:
98.23

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2369868

Name:
1-(3-Amino-2-hydroxy-5-methyl-hexanoyl)-pyrrolidine-2-carboxylic acid (1-caShow More⌵

Mol. Formula:
C15H28N4O4

M.W.:
328.41

Type:
Small molecule

AlogP:
-1.30

Polar Surface Area:
138.75

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

(2S)-1-[(2R,3S)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Name:
(S)-1-((R)-3-Amino-2-hydroxy-5-methyl-hexanoyl)-pyrrolidine-2-carboxylic acShow More⌵

Mol. Formula:
C15H28N4O4

M.W.:
328.41

Type:
Small molecule

AlogP:
-1.30

Polar Surface Area:
138.75

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2369857

Name:
1-[1-(3-Amino-2-hydroxy-4-phenyl-butyryl)-4-hydroxy-pyrrolidine-2-carbonyl]Show More⌵

Mol. Formula:
C23H33N5O6

M.W.:
475.55

Type:
Small molecule

AlogP:
-2.14

Polar Surface Area:
179.29

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA81423

Name:
(S)-1-((2R,3R)-3-Amino-2-hydroxy-5-methyl-hexanoyl)-pyrrolidine-2-carboxyliShow More⌵

Mol. Formula:
C15H28N4O4

M.W.:
328.41

Type:
Small molecule

AlogP:
-1.30

Polar Surface Area:
138.75

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA78699

Name:
(S)-1-[(S)-1-((2S,3R)-3-Amino-2-hydroxy-4-phenyl-butyryl)-pyrrolidine-2-carShow More⌵

Mol. Formula:
C20H28N4O4

M.W.:
388.47

Type:
Small molecule

AlogP:
-0.62

Polar Surface Area:
129.96

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA78505

Name:
(S)-1-[(S)-1-((2S,3R)-3-Amino-2-hydroxy-4-phenyl-butyryl)-pyrrolidine-2-carShow More⌵

Mol. Formula:
C29H43N7O7S

M.W.:
633.77

Type:
Small molecule

AlogP:
-2.19

Polar Surface Area:
217.26

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA309274

Name:
(S)-1-((2S,3S)-3-Amino-2-hydroxy-5-methyl-hexanoyl)-pyrrolidine-2-carboxyliShow More⌵

Mol. Formula:
C15H28N4O4

M.W.:
328.41

Type:
Small molecule

AlogP:
-1.30

Polar Surface Area:
138.75

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA311925

Name:
2-[(S)-2-((S)-1-Carbamoyl-ethylcarbamoyl)-pyrrolidin-1-yl]-4-phenyl-butyricShow More⌵

Mol. Formula:
C18H25N3O4

M.W.:
347.42

Type:
Small molecule

AlogP:
0.53

Polar Surface Area:
112.73

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA79092

Name:
(S)-1-[(R)-3-((2S,3R)-3-Amino-2-hydroxy-4-phenyl-butyryl)-thiazolidine-4-caShow More⌵

Mol. Formula:
C22H31N5O5S

M.W.:
477.59

8 activity values

Type:
Small molecule

AlogP:
-1.20

Polar Surface Area:
159.06

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA79083

Name:
(S)-1-(2-Mercapto-cyclopentanecarbonyl)-pyrrolidine-2-carboxylic acid ((S)-Show More⌵

Mol. Formula:
C14H23N3O3S

M.W.:
313.42

15 activity values

Type:
Small molecule

AlogP:
0.07

Polar Surface Area:
92.50

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA80368

Name:
(S)-1-(2-Hydroxycarbamoyl-cyclohexanecarbonyl)-pyrrolidine-2-carboxylic aciShow More⌵

Mol. Formula:
C16H26N4O5

M.W.:
354.41

24 activity values

Type:
Small molecule

AlogP:
-0.72

Polar Surface Area:
141.83

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA78482

Name:
(S)-1-((3R,4S)-4-Amino-3-hydroxy-6-methyl-heptanoyl)-pyrrolidine-2-carboxylShow More⌵

Mol. Formula:
C16H30N4O4

M.W.:
342.44

8 activity values

Type:
Small molecule

AlogP:
-0.91

Polar Surface Area:
138.75

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

apstatin

Name:
(S)-1-[(S)-1-((2S,3R)-3-Amino-2-hydroxy-4-phenyl-butyryl)-pyrrolidine-2-carShow More⌵

Mol. Formula:
C23H33N5O5

M.W.:
459.55