Compounds

Type:
Unknown

AlogP:
0.26

Polar Surface Area:
267.80

HBA:
14

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA4527678

Name:
(1S,2S,4S,5S)-dimethyl 4-((2S,3S,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyShow More⌵

Mol. Formula:
C18H30N4O10

M.W.:
462.46

Type:
Unknown

AlogP:
-1.79

Polar Surface Area:
215.76

HBA:
12

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

1-(2-trifluoromethylphenyl)-piperazine

Name:
1-(2-(trifluoromethyl)phenyl)piperazine

Mol. Formula:
C11H13F3N2

M.W.:
230.23

Type:
Unknown

AlogP:
2.12

Polar Surface Area:
15.27

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.79

DETAILS

7-Fluoro-2H-1,4-benzoxazin-3(4H)-one

Name:
7-fluoro-2H-benzo[b][1,4]oxazin-3(4H)-one

Mol. Formula:
C8H6FNO2

M.W.:
167.14

Type:
Unknown

AlogP:
1.16

Polar Surface Area:
38.33

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA4294737

Name:
(2S)-N-[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]-1-[(2S)-2-[[(2S)-2-[[(2Show More⌵

Mol. Formula:
C38H61N11O17

M.W.:
943.97

Type:
Small molecule

AlogP:
-8.43

Polar Surface Area:
439.11

HBA:
19

HBD:
15

#RO5 Violations:
3

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA4292294

Name:
(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-5-((1H-imidazol-5-yl)methyl)-1-aminoShow More⌵

Mol. Formula:
C65H101N19O26

M.W.:
1564.63

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4290356

Name:
(S)-N-((2S,5S,8S,11S,14S)-5-((1H-imidazol-5-yl)methyl)-11-((1H-indol-3-yl)mShow More⌵

Mol. Formula:
C47H69N15O14S

M.W.:
1100.23

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4289617

Name:
4-(3-(3-oxo-6-(4-(pyridin-4-yl)piperazine-1-carbonyl)-1,2,3,4-tetrahydroquiShow More⌵

Mol. Formula:
C27H30N6O4S

M.W.:
534.64

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
137.73

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4286496

Name:
(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-5-((1H-imidazol-5-yl)methyl)-1-aminoShow More⌵

Mol. Formula:
C65H101N19O26

M.W.:
1564.63

3 activity values

2 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4285892

Name:
(S)-N-((2S,5S,8S,11S,14S)-5-((1H-imidazol-5-yl)methyl)-11-((1H-indol-3-yl)mShow More⌵

Mol. Formula:
C47H69N15O14S

M.W.:
1100.23

5 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4283127

Name:
(S)-2-amino-4-((2S,3S,4S,5R,6R)-4-((2R,3S,4S,5S,6R)-3-((2R,3S,4S,5S,6R)-4,5Show More⌵

Mol. Formula:
C58H98N2O48

M.W.:
1591.39

2 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4282014

Name:
(2S)-N-[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]-1-[(2S)-2-[[(2S)-2-[[(2Show More⌵

Mol. Formula:
C41H66N12O19

M.W.:
1031.04

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4281743

Name:
(R)-5-amino-4-((1R,2S,3S,4S,5R)-2-(4-(3-fluorobenzylthio)butylthio)-3,4,5-tShow More⌵

Mol. Formula:
C23H33FN2O7S2

M.W.:
532.66

Type:
Small molecule

AlogP:
0.88

Polar Surface Area:
170.18

HBA:
8

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4281622

Name:
(2S,3S,4S,5S,6R)-2-(((2R,3R,4S,5S,6S)-6-(6-azidohexyloxy)-3,5-dihydroxy-4-(Show More⌵

Mol. Formula:
C24H43N3O16

M.W.:
629.61

Type:
Small molecule

AlogP:
-4.68

Polar Surface Area:
306.44

HBA:
17

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA4095576

Name:
pseudo-1,2-dimannoside

Mol. Formula:
C17H28O11

M.W.:
408.40

Type:
Small molecule

AlogP:
-2.44

Polar Surface Area:
161.21

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4068200

Name:
pseudo-thio-1,2-dimannoside

Mol. Formula:
C17H28O10S

M.W.:
424.47

Type:
Small molecule

AlogP:
-1.72

Polar Surface Area:
151.98

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4061670

Name:
(1S,2S,4S,5S)-dimethyl 4-(pivaloyloxy)-5-((2R,3S,4S,5S,6R)-3,4,5-trihydroxyShow More⌵

Mol. Formula:
C21H34O11S

M.W.:
494.56

Type:
Small molecule

AlogP:
-0.78

Polar Surface Area:
169.05

HBA:
12

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3596410

Name:
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-(4-hydroxyphenoxy)-2-(4-methoxyphenShow More⌵

Mol. Formula:
C22H28O10

M.W.:
452.46

4 activity values

Type:
Small molecule

AlogP:
0.04

Polar Surface Area:
147.30

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3596409

Name:
(2S,3S,4S,5S,6R)-2-(1,3-bis(naphthalen-2-yloxy)propan-2-yloxy)-6-(hydroxymeShow More⌵

Mol. Formula:
C29H30O8

M.W.:
506.55

3 activity values

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
117.84

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3121718

Name:
2,3-Bis((7-methoxynaphthalen-2-yl)oxy)propan-1-yl alpha-D-mannopyranoside

Mol. Formula:
C31H34O10

M.W.:
566.60

6 activity values