Compounds

Type:
Unknown

AlogP:
5.81

Polar Surface Area:
102.37

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4514726

Name:
(3S,4R,6S)-6-(3,4-dimethoxyphenyl)-4-(propylthio)-
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Mol. Formula:
C24H31NO6S2

M.W.:
493.65

Type:
Unknown

AlogP:
4.36

Polar Surface Area:
93.14

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4514681

Name:
(S)-1-(3-(difluoromethoxy)benzyl)-4-(5-methoxy-1H-
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Mol. Formula:
C29H31F5N4O4

M.W.:
594.58

5 activity values

3 unique targets

Type:
Unknown

AlogP:
5.05

Polar Surface Area:
78.11

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4514627

Name:
N1-Hydroxy-N7-(3-((4-methoxyphenethyl)carbamoyl)be
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Mol. Formula:
C31H37N3O6

M.W.:
547.65

Type:
Unknown

AlogP:
4.67

Polar Surface Area:
117.20

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4514616

Name:
3-(2-cyclohexyl-1H-benzo[d]imidazol-1-yl)-N-ethyl-
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Mol. Formula:
C24H29N3O

M.W.:
375.52

3 activity values

Type:
Unknown

AlogP:
5.53

Polar Surface Area:
38.13

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4514603

Name:
(S)-6-phenethyl-4-(2-(piperidin-1-yl)thiazole-5-ca
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Mol. Formula:
C29H31F3N4O2S

M.W.:
556.65

Type:
Unknown

AlogP:
5.64

Polar Surface Area:
56.75

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4514595

Name:
triclosan-alpha-D-arabinopyranoside

Mol. Formula:
C17H15Cl3O6

M.W.:
421.66

57 activity values

27 unique targets

Type:
Unknown

AlogP:
3.26

Polar Surface Area:
88.38

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4514566

Name:
(2S,6S)-2-(3-bromophenyl)-6-(4-methoxyphenyl)-1-(o
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Mol. Formula:
C26H24BrNO5S

M.W.:
542.45

Type:
Unknown

AlogP:
5.65

Polar Surface Area:
83.91

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4514562

Name:
8-[2-(2,4-Dichlorophenyl)ethyl]-8-azabicyclo[3.2.1
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Mol. Formula:
C15H17Cl2NO

M.W.:
298.21

2 activity values

Type:
Unknown

AlogP:
3.73

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4514556

Name:
N-[(1S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imid
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Mol. Formula:
C28H39F2N5O3

M.W.:
531.65

Type:
Unknown

AlogP:
4.63

Polar Surface Area:
107.19

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4514550

Name:
(1'S)-1',5'-Anhydro-D-glucitol-spiro-[1',5]-2-phen
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Mol. Formula:
C14H16N2O6

M.W.:
308.29

Type:
Unknown

AlogP:
-2.27

Polar Surface Area:
131.61

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4514536

Name:
1-((3-(trifluoromethoxy)phenyl)amino)-3-(trifluoro
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Mol. Formula:
C20H10F6N4O

M.W.:
436.32

3 unique targets

Type:
Unknown

AlogP:
6.02

Polar Surface Area:
62.35

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4514521

Name:
N-(1-(2-((3-Cyanophenyl)amino)-2-oxoethyl)-2,3-dio
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Mol. Formula:
C21H18N4O4

M.W.:
390.40

4 unique targets

Type:
Unknown

AlogP:
2.46

Polar Surface Area:
119.37

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4514498

Name:
(S)-4-(4-methoxybenzoyl)-1-(4-(methylthio)benzyl)-
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Mol. Formula:
C28H30N2O3S

M.W.:
474.63

Type:
Unknown

AlogP:
4.90

Polar Surface Area:
49.85

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4514487

Name:
NA

Mol. Formula:
C37H35NO8S

M.W.:
653.75

Type:
Unknown

AlogP:
6.83

Polar Surface Area:
150.23

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4514482

Name:
4-(Isoquinolin-5-ylsulfonyl)-N-(4-methyl-2-nitroph
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Mol. Formula:
C21H21N5O5S

M.W.:
455.50

2 unique targets

Type:
Unknown

AlogP:
2.99

Polar Surface Area:
125.75

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4514458

Name:
2'-hydroxy-4'-ethoxy-chalcone

Mol. Formula:
C17H16O3

M.W.:
268.31

16 activity values

5 unique targets

Type:
Unknown

AlogP:
3.69

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4514449

Name:
[(3R,9S,12S,18S,21S,27S)-29-Acetylamino-18-(3-guan
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Mol. Formula:
C38H62N12O11

M.W.:
862.99

3 activity values

3 unique targets

Type:
Unknown

AlogP:
-3.90

Polar Surface Area:
343.52

HBA:
11

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA4514448

Name:
7-Ethyl-4-(2-methoxypyridin-4-yl)-7H-imidazo[4,5-c
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Mol. Formula:
C13H13N5O

M.W.:
255.28

6 activity values

4 unique targets

Type:
Unknown

AlogP:
1.92

Polar Surface Area:
65.72

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4514447

Name:
2-[2-(2-hydroxyphenyl)ethyl]-chromone

Mol. Formula:
C17H14O3

M.W.:
266.30