Compounds

Type:
Unknown

AlogP:
1.59

Polar Surface Area:
242.30

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA436855

Name:
(S)-3-((3S,6S)-3-((2S,3S)-2-acetamido-3-methylpentanamido)-4-oxo-1,2,3,4,6,Show More⌵

Mol. Formula:
C32H35N5O7S

M.W.:
633.73

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
174.87

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA255387

Name:
(S)-3-((3S,6S)-3-((2S,3S)-2-acetamido-3-methylpentanamido)-4-oxo-1,2,3,4,6,Show More⌵

Mol. Formula:
C33H36N6O8

M.W.:
644.69

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
200.90

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA428244

Name:
(S)-3-((3S,6S)-3-((2S,3S)-2-acetamido-3-methylpentanamido)-4-oxo-1,2,3,4,6,Show More⌵

Mol. Formula:
C25H32N4O7

M.W.:
500.55

Type:
Small molecule

AlogP:
0.08

Polar Surface Area:
161.98

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA306860

Name:
(2S,5S)-5-[(S)-2-(2-Benzo[b]thiophen-3-yl-acetylamino)-3-(S)-methyl-pentanoShow More⌵

Mol. Formula:
C33H36N6O4S

M.W.:
612.76

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
136.29

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

(3S)-3-[[(2S,11S)-11-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-oxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid

Name:
(S)-3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)-3-methyl-pentanoylamino]Show More⌵

Mol. Formula:
C34H38N6O8

M.W.:
658.71

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
192.11

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA70602

Name:
(S)-4-((3S,4S)-2-Acetylamino-3-methyl-pentanoylamino)-5-[2-((S)-(S)-2-carboShow More⌵

Mol. Formula:
C22H34N4O9

M.W.:
498.53

Type:
Protein

AlogP:
-0.96

Polar Surface Area:
199.28

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA306449

Name:
3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)-3-methyl-pentanoylamino]-4-oShow More⌵

Mol. Formula:
C25H34N4O6

M.W.:
486.57

Type:
Small molecule

AlogP:
0.86

Polar Surface Area:
136.12

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA305418

Name:
(2S,5S)-5-[(S)-2-(Acetyl-methyl-amino)-3-(S)-methyl-pentanoylamino]-4-oxo-1Show More⌵

Mol. Formula:
C26H33N5O6

M.W.:
511.58

Type:
Small molecule

AlogP:
1.28

Polar Surface Area:
145.08

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA303944

Name:
(2S,5S)-5-[(S)-2-(Acetyl-methyl-amino)-3-(S)-methyl-pentanoylamino]-4-oxo-1Show More⌵

Mol. Formula:
C24H32N8O4

M.W.:
496.57

Type:
Small molecule

AlogP:
0.10

Polar Surface Area:
153.28

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA304727

Name:
(2S,5S)-5-((R)-3-Methyl-2-pyridin-2-yl-butyrylamino)-4-oxo-1,2,4,5,6,7-hexaShow More⌵

Mol. Formula:
C26H29N7O3

M.W.:
487.56

Type:
Small molecule

AlogP:
1.64

Polar Surface Area:
132.97

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA69027

Name:
(S)-3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)-3-methyl-pentanoylamino]Show More⌵

Mol. Formula:
C33H37N5O7S

M.W.:
647.75

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
166.08

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA68970

Name:
(S)-3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)-3-methyl-pentanoylamino]Show More⌵

Mol. Formula:
C34H41FN4O7S

M.W.:
668.79

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
153.19

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA305293

Name:
(S)-3-({1-[(S)-2-((3S,4S)-2-Acetylamino-3-methyl-pentanoylamino)-acetyl]-2,Show More⌵

Mol. Formula:
C23H30N4O7

M.W.:
474.51

Type:
Protein

AlogP:
-0.23

Polar Surface Area:
161.98

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA71937

Name:
(S)-3-{[(S)-(5S,7S)-6-((3S,4S)-2-Acetylamino-3-methyl-pentanoylamino)-5-oxoShow More⌵

Mol. Formula:
C21H32N4O7

M.W.:
452.51

Type:
Small molecule

AlogP:
-0.67

Polar Surface Area:
161.98

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA69482

Name:
(S)-3-{2-[3-((2S,3S)-2-Acetylamino-3-methyl-pentanoylamino)-2-oxo-2H-pyridiShow More⌵

Mol. Formula:
C19H26N4O7

M.W.:
422.44

Type:
Small molecule

AlogP:
-0.50

Polar Surface Area:
163.67

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA69424

Name:
3-[((S)-{1-[(S)-2-((3S,4S)-2-Acetylamino-3-methyl-pentanoylamino)-acetyl]-pShow More⌵

Mol. Formula:
C19H30N4O7

M.W.:
426.47

Type:
Protein

AlogP:
-1.20

Polar Surface Area:
161.98

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA304368

Name:
(R)-2-({(2S,5S)-5-[(S)-2-(Acetyl-methyl-amino)-3-(S)-methyl-pentanoylamino]Show More⌵

Mol. Formula:
C25H32N4O7

M.W.:
500.55

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.04

Polar Surface Area:
153.19

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA306381

Name:
(2S,5S)-5-[(S)-2-(Acetyl-methyl-amino)-3-(S)-methyl-pentanoylamino]-4-oxo-1Show More⌵

Mol. Formula:
C25H33N7O4

M.W.:
495.58

Type:
Small molecule

AlogP:
0.70

Polar Surface Area:
140.39

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA68254

Name:
(2S,5S)-5-[(S)-2-(Acetyl-methyl-amino)-3-(S)-methyl-pentanoylamino]-4-oxo-1Show More⌵

Mol. Formula:
C25H33N7O4

M.W.:
495.58