Compounds

ALA1161808

Name:
3-(benzylcarbamoyl)-2-oxoazetidine-1-sulfonate

Mol. Formula:
C11H12N2O5S

M.W.:
284.29

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
-0.44

Polar Surface Area:
103.78

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA1161807

Name:
(S)-2-oxo-3-(2-phenylacetamido)azetidine-1-sulfonate

Mol. Formula:
C11H12N2O5S

M.W.:
284.29

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
-0.64

Polar Surface Area:
103.78

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA169550

Name:
Sodium salt 3-cyanomethyl-5,5,8-trioxo-7-[1-pyridin-2-yl-meth-(Z)-ylidene]-Show More⌵

Mol. Formula:
C15H10N3NaO5S

M.W.:
367.32

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.31

Polar Surface Area:
128.43

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA353978

Name:
Sodium salt 3-methoxymethyl-5,5,8-trioxo-7-[1-pyridin-2-yl-meth-(Z)-ylideneShow More⌵

Mol. Formula:
C15H13N2NaO6S

M.W.:
372.33

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.05

Polar Surface Area:
113.87

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA433726

Name:
Sodium salt (R)-5,5,8-trioxo-3-[(E)-2-(1-oxy-pyridin-2-yl)-vinyl]-7-[1-pyriShow More⌵

Mol. Formula:
C20H14N3NaO6S

M.W.:
447.40

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.75

Polar Surface Area:
131.58

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA355288

Name:
Sodium salt 3-cyano-5,5,8-trioxo-7-[1-pyridin-2-yl-meth-(Z)-ylidene]-5lambdShow More⌵

Mol. Formula:
C14H8N3NaO5S

M.W.:
353.29

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.08

Polar Surface Area:
128.43

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA353694

Name:
Sodium salt 3-((E)-2-carbamoyl-vinyl)-5,5,8-trioxo-7-[1-thiophen-2-yl-meth-Show More⌵

Mol. Formula:
C15H11N2NaO6S2

M.W.:
402.39

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.11

Polar Surface Area:
134.84

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA172564

Name:
Sodium salt 5,5,8-trioxo-3-propionyloxymethyl-7-[1-pyridin-2-yl-meth-(Z)-ylShow More⌵

Mol. Formula:
C17H15N2NaO7S

M.W.:
414.37

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.35

Polar Surface Area:
130.94

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA355558

Name:
Sodium salt 3-((E)-2-cyano-vinyl)-5,5,8-trioxo-7-[1-pyridin-2-yl-meth-(Z)-yShow More⌵

Mol. Formula:
C16H10N3NaO5S

M.W.:
379.33

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.48

Polar Surface Area:
128.43

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA171049

Name:
Sodium salt 3-ethoxycarbonylmethylcarbamoyloxymethyl-5,5,8-trioxo-7-[1-pyriShow More⌵

Mol. Formula:
C19H18N3NaO9S

M.W.:
487.42

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.31

Polar Surface Area:
169.27

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA354754

Name:
Sodium salt 3-((E)-2-methoxycarbonyl-vinyl)-4-methylene-5,5,8-trioxo-7-[1-pShow More⌵

Mol. Formula:
C18H13N2NaO7S

M.W.:
424.37

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.64

Polar Surface Area:
130.94

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA354758

Name:
Sodium salt 3-carbamoyloxymethyl-5,5,8-trioxo-7-[1-pyridin-2-yl-meth-(Z)-ylShow More⌵

Mol. Formula:
C15H12N3NaO7S

M.W.:
401.33

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.50

Polar Surface Area:
156.96

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA355161

Name:
Sodium salt 3-((E)-2-tert-butoxycarbonyl-vinyl)-4-methylene-5,5,8-trioxo-7-Show More⌵

Mol. Formula:
C21H19N2NaO7S

M.W.:
466.45

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
130.94

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA169373

Name:
disodium (7Z)-4-methylene-3-[(1E)-3-oxido-3-oxoprop-1-enyl]-8-oxo-7-(pyridiShow More⌵

Mol. Formula:
C17H10N2Na2O7S

M.W.:
432.32

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.55

Polar Surface Area:
141.94

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA353422

Name:
Sodium salt 3-((E)-2-nitro-vinyl)-5,5,8-trioxo-7-[1-pyridin-2-yl-meth-(Z)-yShow More⌵

Mol. Formula:
C15H10N3NaO7S

M.W.:
399.32

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.19

Polar Surface Area:
147.78

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA355165

Name:
Sodium salt (R)-5,5,8-trioxo-7-[1-pyridin-2-yl-meth-(Z)-ylidene]-3-((E)-2-pShow More⌵

Mol. Formula:
C20H14N3NaO5S

M.W.:
431.41

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
117.53

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA169392

Name:
Sodium salt 3-((E)-2-methoxycarbonyl-vinyl)-5,5,8-trioxo-7-[1-pyridin-2-yl-Show More⌵

Mol. Formula:
C17H13N2NaO7S

M.W.:
412.36

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.13

Polar Surface Area:
130.94

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA167539

Name:
Sodium salt 3-((Z)-2-chloro-2-methoxycarbonyl-vinyl)-5,5,8-trioxo-7-[1-pyriShow More⌵

Mol. Formula:
C17H12ClN2NaO7S

M.W.:
446.80

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.70

Polar Surface Area:
130.94

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA422212

Name:
Sodium salt 5,5,8-trioxo-3-(2-phenoxy-acetoxymethyl)-7-[1-pyridin-2-yl-methShow More⌵

Mol. Formula:
C22H17N2NaO8S

M.W.:
492.44

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
140.17

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA167311

Name:
Sodium salt 3-((E)-buta-1,3-dienyl)-5,5,8-trioxo-7-[1-pyridin-2-yl-meth-(Z)Show More⌵

Mol. Formula:
C17H13N2NaO5S

M.W.:
380.36

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.14

Polar Surface Area:
104.64

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS