Compounds

Type:
Unknown

AlogP:
3.31

Polar Surface Area:
83.05

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA5089880

Name:
6-oxo-2-(4-phenylbutylthio)-1,6-dihydropyrimidine-5-carboxylic acid

Mol. Formula:
C15H16N2O3S

M.W.:
304.37

Type:
Unknown

AlogP:
2.58

Polar Surface Area:
83.05

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

4-Hydroxy-2-(methylthio)pyrimidine-5-carboxylic acid

Name:
2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

Mol. Formula:
C6H6N2O3S

M.W.:
186.19

Type:
Unknown

AlogP:
0.19

Polar Surface Area:
83.05

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA5084638

Name:
6-oxo-2-(phenethylthio)-1,6-dihydropyrimidine-5-carboxylic acid

Mol. Formula:
C13H12N2O3S

M.W.:
276.32

40 activity values

21 unique targets

Type:
Unknown

AlogP:
1.80

Polar Surface Area:
83.05

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5084143

Name:
(Z)-2-(2-carboxyvinylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

Mol. Formula:
C8H6N2O5S

M.W.:
242.21

Type:
Unknown

AlogP:
0.16

Polar Surface Area:
120.35

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA5083418

Name:
2-(butylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

Mol. Formula:
C9H12N2O3S

M.W.:
228.27

Type:
Unknown

AlogP:
1.36

Polar Surface Area:
83.05

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA5081435

Name:
6-oxo-2-(2-oxo-2-phenylethylthio)-1,6-dihydropyrimidine-5-carboxylic acid

Mol. Formula:
C13H10N2O4S

M.W.:
290.30

Type:
Unknown

AlogP:
1.44

Polar Surface Area:
100.12

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

5-Carboxy-2-thiouracil

Name:
4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

Mol. Formula:
C5H4N2O3S

M.W.:
172.16

27 activity values

19 unique targets

Type:
Unknown

AlogP:
0.13

Polar Surface Area:
85.95

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5076580

Name:
2-(benzylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

Mol. Formula:
C12H10N2O3S

M.W.:
262.29

Type:
Unknown

AlogP:
1.76

Polar Surface Area:
83.05

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5072902

Name:
2-(cyclohexylmethylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid

Mol. Formula:
C12H16N2O3S

M.W.:
268.34

Type:
Unknown

AlogP:
2.14

Polar Surface Area:
83.05

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5071515

Name:
(Z)-2-(3-ethoxy-3-oxoprop-1-enylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxyShow More⌵

Mol. Formula:
C10H10N2O5S

M.W.:
270.27

Type:
Unknown

AlogP:
0.64

Polar Surface Area:
109.35

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5071002

Name:
6-oxo-2-(pentylthio)-1,6-dihydropyrimidine-5-carboxylic acid

Mol. Formula:
C10H14N2O3S

M.W.:
242.30

Type:
Unknown

AlogP:
1.75

Polar Surface Area:
83.05

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA5070745

Name:
6-oxo-2-(3-phenylpropylthio)-1,6-dihydropyrimidine-5-carboxylic acid

Mol. Formula:
C14H14N2O3S

M.W.:
290.34

40 activity values

21 unique targets

Type:
Unknown

AlogP:
2.19

Polar Surface Area:
83.05

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3108958

Name:
trans-4'-{[4-(2-Aminocyclopropyl)phenyl]carbamoyl}-[2,2'-bipyridine]-4-carbShow More⌵

Mol. Formula:
C23H19F3N4O5

M.W.:
488.42

11 activity values

11 unique targets

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
118.20

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA593127

Name:
N-(benzo[c][1,2,5]oxadiazol-4-yl)-3-(5-(3-(furan-2-yl)allylidene)-4-oxo-2-tShow More⌵

Mol. Formula:
C19H14N4O4S2

M.W.:
426.48

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
101.47

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA596586

Name:
2-(5-((3-(4-(ethylthio)phenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)-4-oxo-2-Show More⌵

Mol. Formula:
C23H19N3O3S3

M.W.:
481.62

Type:
Small molecule

AlogP:
4.94

Polar Surface Area:
75.43

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA593602

Name:
3-(5-((5-(4-chlorophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-Show More⌵

Mol. Formula:
C17H12ClNO4S2

M.W.:
393.87

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
70.75

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA607142

Name:
3-(5-(2-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-N-(4-sulfamoylpShow More⌵

Mol. Formula:
C20H19N3O5S3

M.W.:
477.59

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
118.80

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA603864

Name:
6-((2-methoxyphenoxy)methyl)-3-(quinolin-2-yl)thiazolo[2,3-c][1,2,4]triazolShow More⌵

Mol. Formula:
C21H16N4O2S

M.W.:
388.45

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
61.54

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA606040

Name:
6-(2-methoxystyryl)-3-(quinolin-2-yl)thiazolo[2,3-c][1,2,4]triazole

Mol. Formula:
C22H16N4OS

M.W.:
384.46