Compounds

ALA2114199

Name:
2-Benzyl-4-(1-carboxy-ethylcarbamoyl)-5-phenyl-pen
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Mol. Formula:
C22H25NO5

M.W.:
383.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.77

Polar Surface Area:
103.70

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2112023

Name:
3-[3-Biphenyl-4-yl-2-(phosphonomethyl-amino)-propi
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Mol. Formula:
C19H23N2O6P

M.W.:
406.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
135.96

HBA:
4

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1744144

Name:
N-[[(Acetylamino)methyl]ethoxyphosphinyl]phenylala
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Mol. Formula:
C18H29LiN3O5PS

M.W.:
437.43

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
116.76

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA555862

Name:
6-Amino-2-[(9-mercaptomethyl-10-oxo-azecane-2-carb
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Mol. Formula:
C17H32ClN3O4S

M.W.:
409.98

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.07

Polar Surface Area:
121.52

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA545528

Name:
9-Mercaptomethyl-10-oxo-azecane-2-carboxylic acid
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Mol. Formula:
C16H24ClN3O2S

M.W.:
357.91

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
71.09

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA479579

Name:
N-alpha-L-rhamnopyranosyloxy(hydroxyphosphinyl)-L-
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Cas Number:
36357-77-4

Mol. Formula:
C23H34N3O10P

M.W.:
543.51

50 activity values

10 unique targets

Type:
Small molecule

AlogP:
0.23

Polar Surface Area:
210.67

HBA:
8

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA177646

Name:
3-[2-Benzyl-3-(hydroxy-phenethyloxy-phosphoryl)-pr
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Mol. Formula:
C21H26ClKNO6P

M.W.:
493.97

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.88

Polar Surface Area:
112.93

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA366495

Name:
(S)-2-[(S)-4-((R)-2-Mercapto-3-phenyl-propionylami
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Mol. Formula:
C25H30N2O4S

M.W.:
454.59

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
86.71

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA353341

Name:
(S)-7-((R)-2-Mercapto-3-phenyl-propionylamino)-6-o
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Mol. Formula:
C24H26N2O4S

M.W.:
438.55

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
86.71

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA166792

Name:
(1S,3R)-3-[(1-Mercaptomethyl-cyclopentanecarbonyl)
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Mol. Formula:
C14H23NO3S

M.W.:
285.41

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
66.40

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA434492

Name:
4-({1-[(S)-2-Carboxy-3-(2-methoxy-ethoxy)-propyl]-
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Cas Number:
123122-54-3

Mol. Formula:
C20H33NO7

M.W.:
399.48

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
122.16

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA170555

Name:
(1S,3R)-3-(2-Mercaptomethyl-3-phenyl-propionylamin
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Mol. Formula:
C17H23NO3S

M.W.:
321.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
66.40

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA167249

Name:
x(1S,3R)-3-[(1-Mercaptomethyl-cyclopentanecarbonyl
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Mol. Formula:
C15H25NO3S

M.W.:
299.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
66.40

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA355221

Name:
(S)-2-[(1-Mercaptomethyl-cyclopentanecarbonyl)-ami
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Mol. Formula:
C16H21NO3S

M.W.:
307.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
66.40

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA165980

Name:
(R,S) 2-(2-Mercaptomethyl-3-phenyl-propionylamino)
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Mol. Formula:
C13H17NO3S

M.W.:
267.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
66.40

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA164965

Name:
2-(2-Amino-3-phenyl-propionylamino)-propionic acid
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Cas Number:
76612-31-2

Mol. Formula:
C12H16N2O3

M.W.:
236.27

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.15

Polar Surface Area:
92.42

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA165499

Name:
(R,R) N-(1-Mercaptomethyl-2-phenyl-ethyl)-2-methyl
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Mol. Formula:
C13H17NO3S

M.W.:
267.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
66.40

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA164955

Name:
(R,R) 2-(1-Mercaptomethyl-2-phenyl-ethylcarbamoyl)
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Mol. Formula:
C16H23NO3S

M.W.:
309.43

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
66.40

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA165953

Name:
(4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylam
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Mol. Formula:
C19H24N2O4S2

M.W.:
408.55

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
86.71

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA165061

Name:
(4R,6S,9aR)-6-((S)-2-Mercapto-3-phenyl-propionylam
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Mol. Formula:
C19H24N2O4S2

M.W.:
408.55

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
86.71

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS