Compounds

Type:
Unknown

AlogP:
4.32

Polar Surface Area:
64.92

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4535973

Name:
(R)-N-(1-cyanocyclopropyl)-3-(1H-indol-3-yl)-2-(((
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Mol. Formula:
C23H21F3N4O

M.W.:
426.44

3 activity values

Type:
Unknown

AlogP:
4.14

Polar Surface Area:
80.71

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4524680

Name:
Benzyl ((S)-1-Oxo-3-phenyl-1-(((S,E)-5-phenyl-1-(p
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Mol. Formula:
C32H32N4O3

M.W.:
520.63

1 activity values

Type:
Unknown

AlogP:
5.15

Polar Surface Area:
93.21

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4522247

Name:
(S)-2-((S)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl
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Mol. Formula:
C21H19ClF3N3O

M.W.:
421.85

Type:
Unknown

AlogP:
4.32

Polar Surface Area:
64.92

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4519995

Name:
(S)-N-(1-cyanocyclopropyl)-4-methyl-2-(((S)-2,2,2-
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Mol. Formula:
C18H22F3N3O

M.W.:
353.39

2 unique targets

Type:
Unknown

AlogP:
3.47

Polar Surface Area:
64.92

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4519935

Name:
(S,E)-5-((S)-2-(((Benzyloxy)carbonyl)amino)-3-phen
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Mol. Formula:
C29H34N4O3

M.W.:
486.62

Type:
Unknown

AlogP:
4.25

Polar Surface Area:
106.34

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4533125

Name:
Benzyl ((S)-1-(((S,E)-1-(4-Methoxypyridin-2-yl)-5-
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Mol. Formula:
C34H35N3O4

M.W.:
549.67

1 activity values

Type:
Unknown

AlogP:
5.76

Polar Surface Area:
89.55

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4558626

Name:
3-(1,2-dihydroquinoxalin-2-one-3-yl)propanoic acid

Cas Number:
7712-28-9

Mol. Formula:
C11H10N2O3

M.W.:
218.21

4 activity values

2 unique targets

Type:
Unknown

AlogP:
0.94

Polar Surface Area:
83.05

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4557939

Name:
(S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-((S)-2,2,2
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Mol. Formula:
C26H31F4N5O

M.W.:
505.56

Type:
Unknown

AlogP:
4.10

Polar Surface Area:
80.19

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4553211

Name:
Benzyl ((S)-1-Oxo-3-phenyl-1-(((S,E)-4-(pyrimidin-
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Mol. Formula:
C25H26N4O3

M.W.:
430.51

Type:
Unknown

AlogP:
3.53

Polar Surface Area:
93.21

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4553115

Name:
N-((S)-1-(((S,E)-6-Amino-6-oxo-1-phenylhex-4-en-3-
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Mol. Formula:
C27H35N5O3

M.W.:
477.61

Type:
Unknown

AlogP:
1.71

Polar Surface Area:
107.77

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4526486

Name:
Benzyl ((S)-4-Methyl-1-oxo-1-(((S,E)-5-phenyl-1-(p
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Mol. Formula:
C30H35N3O3

M.W.:
485.63

Type:
Unknown

AlogP:
5.55

Polar Surface Area:
80.32

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4517110

Name:
benzyl (S)-1-((S)-5-guanidino-1-oxo-1-(2-oxo-2H-ch
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Mol. Formula:
C33H37N9O6

M.W.:
655.72

3 activity values

Type:
Unknown

AlogP:
2.32

Polar Surface Area:
250.54

HBA:
8

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA4515535

Name:
(S)-N-(1-cyanocyclopropyl)-3-(1H-indol-3-yl)-2-(((
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Mol. Formula:
C23H21F3N4O

M.W.:
426.44

4 activity values

Type:
Unknown

AlogP:
4.14

Polar Surface Area:
80.71

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4549610

Name:
benzyl (S)-5-guanidino-1-((S)-5-guanidino-1-oxo-1-
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Mol. Formula:
C29H37N9O6

M.W.:
607.67

3 activity values

Type:
Unknown

AlogP:
1.04

Polar Surface Area:
250.54

HBA:
8

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA4546133

Name:
(S)-2-(((R)-1-([1,1'-biphenyl]-4-yl)-2,2,2-trifluo
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Mol. Formula:
C24H26F3N3O

M.W.:
429.49

4 activity values

Type:
Unknown

AlogP:
5.13

Polar Surface Area:
64.92

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4744510

Name:
(E)-2-{2-[1-(3-bromophenyl)propylidene]hydrazinyl}
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Mol. Formula:
C19H18BrN3S

M.W.:
400.35

Type:
Unknown

AlogP:
6.11

Polar Surface Area:
37.28

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4744489

Name:
(E)-2-{2-[1-(3-bromophenyl)propylidene]hydrazinyl}
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Mol. Formula:
C18H15BrFN3S

M.W.:
404.31

Type:
Unknown

AlogP:
5.94

Polar Surface Area:
37.28

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4743914

Name:
1-(3-(3,4-dimethoxyphenyl)-1-hydroxy-11-(4-(triflu
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Mol. Formula:
C34H35F3N2O4

M.W.:
592.66

Type:
Unknown

AlogP:
8.85

Polar Surface Area:
71.36

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4743580

Name:
(E)-2-{2-[1-(3-bromophenyl)propylidene]hydrazinyl}
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Mol. Formula:
C18H15BrClN3S

M.W.:
420.76