Compounds

ALA4529797

Name:
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)azepane-3,4,5,6-
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Mol. Formula:
C7H15NO5

M.W.:
193.20

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-3.61

Polar Surface Area:
113.18

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4218664

Name:
(2R,3S,4R)-2-[(4-(4-Methoxyphenyl)-1H-1,2,3-triazo
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Mol. Formula:
C14H18N4O3

M.W.:
290.32

12 activity values

5 unique targets

Type:
Small molecule

AlogP:
-0.35

Polar Surface Area:
92.43

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4214151

Name:
(2S,3S,4R)-2-((4-((trimethylsilyl)methyl)-1H-1,2,3
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Mol. Formula:
C11H22N4O2Si

M.W.:
270.41

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4214083

Name:
(2S,3S,4R)-2-[(1-benzyl)-1H-1,2,3-triazol-4-yl]-py
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Mol. Formula:
C13H16N4O2

M.W.:
260.30

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
-0.31

Polar Surface Area:
83.20

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4211283

Name:
(2S,3S,4R)-2-((4-phenyl-1H-1,2,3-triazol-1-yl)meth
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Mol. Formula:
C13H16N4O2

M.W.:
260.30

17 activity values

8 unique targets

Type:
Small molecule

AlogP:
-0.36

Polar Surface Area:
83.20

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4209809

Name:
(2R,3S,4R)-2-[(4-(4-Hydroxymethylphenyl)-1H-1,2,3-
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Mol. Formula:
C14H18N4O3

M.W.:
290.32

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
-0.87

Polar Surface Area:
103.43

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4206239

Name:
(2R,3S,4R)-2-((4-phenyl-1H-1,2,3-triazol-1-yl)meth
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Mol. Formula:
C13H16N4O2

M.W.:
260.30

18 activity values

8 unique targets

Type:
Small molecule

AlogP:
-0.36

Polar Surface Area:
83.20

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4205735

Name:
(2R,3S,4R)-2-[(4-(6-Methoxynaphthalen-2-yl)-1H-1,2
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Mol. Formula:
C18H20N4O3

M.W.:
340.38

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
0.80

Polar Surface Area:
92.43

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4202949

Name:
(2R,3R,4S)-2-(1-benzyl-1H-1,2,3-triazol-4-yl)pyrro
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Mol. Formula:
C13H16N4O2

M.W.:
260.30

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
-0.31

Polar Surface Area:
83.20

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3133413

Name:
(5S,7S,8R)-1-Aza-7-hydroxy-8-hydroxymethyl-3-oxabi
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Mol. Formula:
C7H11NO4

M.W.:
173.17

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
-1.07

Polar Surface Area:
70.00

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2409341

Name:
3R,4R,5R,6S-tetrahydroxyazepane

Mol. Formula:
C6H13NO4

M.W.:
163.17

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-2.97

Polar Surface Area:
92.95

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA1169832

Name:
alpha-D-glucopyranosyl-1H-1,2,3-triazole

Mol. Formula:
C8H13N3O5

M.W.:
231.21

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-2.75

Polar Surface Area:
120.86

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA1172087

Name:
N-(N'-Biotinylaminoethyl)-aminocarbonylpentyl-1,5-
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Mol. Formula:
C24H43N5O7S

M.W.:
545.70

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
-1.74

Polar Surface Area:
183.49

HBA:
9

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA1171694

Name:
1-N-(Biotinyl)-amino-1,2,5-trideoxy-2,5-imino-D-ma
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Mol. Formula:
C16H28N4O5S

M.W.:
388.49

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
-2.12

Polar Surface Area:
142.95

HBA:
7

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.19

DETAILS