Compounds

ALA4578514

Name:
4-((5-(2-(2,4-dihydroxyphenyl)-2-oxoethylthio)-4-methyl-4H-1,2,4-triazol-3-Show More⌵

Mol. Formula:
C21H19N5O4S

M.W.:
437.48

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.04

Polar Surface Area:
123.13

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4576938

Name:
4-((4-oxo-1,3-dioxolan-2-yl)methyl)-2-((4-p-tolylthiazol-2-yl)methyl)phthalShow More⌵

Mol. Formula:
C23H19N3O4S

M.W.:
433.49

13 activity values

9 unique targets

Type:
Unknown

AlogP:
3.32

Polar Surface Area:
83.31

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4566188

Name:
N-(5-(4-hydroxybenzylthio)-1H-1,2,4-triazol-3-yl)-5-(pyridin-2-yl)thiopheneShow More⌵

Mol. Formula:
C18H15N5O3S3

M.W.:
445.55

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.73

Polar Surface Area:
120.86

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4552253

Name:
(2E)-3-[3-amino-5,6-dihydroxy-2-(methylsulfanyl)phenyl]prop-2-enoic acid

Mol. Formula:
C10H11NO4S

M.W.:
241.27

9 activity values

7 unique targets

Type:
Unknown

AlogP:
1.50

Polar Surface Area:
103.78

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4542845

Name:
4-(thiazol-2-ylmethyl)-2-((4-p-tolylthiazol-2-yl)methyl)phthalazin-1(2H)-onShow More⌵

Mol. Formula:
C23H18N4OS2

M.W.:
430.56

13 activity values

9 unique targets

Type:
Unknown

AlogP:
4.92

Polar Surface Area:
60.67

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

PHT-7.3

Name:
4-((1,3-dioxan-2-yl)methyl)-2-((4-p-tolylthiazol-2-yl)methyl)phthalazin-1(2Show More⌵

Mol. Formula:
C24H23N3O3S

M.W.:
433.53

22 activity values

11 unique targets

Type:
Unknown

AlogP:
4.18

Polar Surface Area:
66.24

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4527350

Name:
4-(1-(4-hydroxyphenylsulfonyl)-1H-pyrazol-3-yl)-3-methyl-5-(methylthio)thioShow More⌵

Mol. Formula:
C16H13N3O3S3

M.W.:
391.50

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.46

Polar Surface Area:
95.98

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4515226

Name:
(2E)-3-[3-amino-6-hydroxy-5-methoxy-2-(methylsulfanyl)phenyl]prop-2-enoic aShow More⌵

Mol. Formula:
C11H13NO4S

M.W.:
255.29

9 activity values

7 unique targets

Type:
Unknown

AlogP:
1.80

Polar Surface Area:
92.78

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4474012

Name:
N-(5-(4-chlorobenzylthio)-1H-1,2,4-triazol-3-yl)-5-(pyridin-2-yl)thiophene-Show More⌵

Mol. Formula:
C18H14ClN5O2S3

M.W.:
464.00

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.67

Polar Surface Area:
100.63

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4473695

Name:
ethyl (2E)-3-[3-amino-5,6-dihydroxy-2-(methylsulfanyl)phenyl]prop-2-enoate

Mol. Formula:
C12H15NO4S

M.W.:
269.32

9 activity values

7 unique targets

Type:
Unknown

AlogP:
1.98

Polar Surface Area:
92.78

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4473657

Name:
4-(1-(4-chlorophenylsulfonyl)-1H-pyrazol-3-yl)-3-methyl-5-(methylthio)thiopShow More⌵

Mol. Formula:
C16H12ClN3O2S3

M.W.:
409.95

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.40

Polar Surface Area:
75.75

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4460680

Name:
1-(benzofuran-2-yl)-2-(1-(3-chlorophenyl)-1H-tetrazol-5-ylthio)ethanone

Mol. Formula:
C17H11ClN4O2S

M.W.:
370.82

2 activity values

1 unique targets

Type:
Unknown

AlogP:
4.04

Polar Surface Area:
73.81

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4446354

Name:
2-(4-oxo-3-((4-p-tolylthiazol-2-yl)methyl)-3,4-dihydrophthalazin-1-yl)acetiShow More⌵

Mol. Formula:
C21H17N3O3S

M.W.:
391.45

15 activity values

9 unique targets

Type:
Unknown

AlogP:
3.50

Polar Surface Area:
85.08

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4441711

Name:
4-((5-(2-(2,4-dichlorophenyl)-2-oxoethylthio)-4-methyl-4H-1,2,4-triazol-3-yShow More⌵

Mol. Formula:
C21H17Cl2N5O2S

M.W.:
474.37

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.93

Polar Surface Area:
82.67

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4439572

Name:
N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)-2-(4-(4-fluorophenyl)-5-(thiophen-2-ylShow More⌵

Mol. Formula:
C24H16FN7OS2

M.W.:
501.57

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.92

Polar Surface Area:
101.42

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4294863

Name:
(Z)-N-(7-methoxy-6-((4-oxo-2-thioxothiazolidin-5-ylidene)methyl)benzo[d][1,Show More⌵

Mol. Formula:
C16H12N2O6S4

M.W.:
456.55

22 activity values

17 unique targets

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
102.96

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4293956

Name:
(E)-3-(4-methoxy-6-(thiophene-2-sulfonamido)benzo[d][1,3]dioxol-5-yl)-N-metShow More⌵

Mol. Formula:
C16H16N2O6S2

M.W.:
396.45

25 activity values

18 unique targets

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
102.96

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4293825

Name:
N-(6-oxo-6H-[1,3]dioxolo[4,5-h]chromen-5-yl)thiophene-2-sulfonamide

Mol. Formula:
C14H9NO6S2

M.W.:
351.36

17 activity values

16 unique targets

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
94.84

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4293794

Name:
(E)-ethyl 3-(4-hydroxy-7-(thiophene-2-sulfonamido)benzo[d][1,3]dioxol-5-yl)Show More⌵

Mol. Formula:
C16H15NO7S2

M.W.:
397.43

15 activity values

8 unique targets

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
111.16

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4291817

Name:
(E)-N-(7-(3-hydroxyprop-1-enyl)-8-methoxy-2,3-dihydrobenzo[b][1,4]dioxin-5-Show More⌵

Mol. Formula:
C16H17NO6S2

M.W.:
383.45

18 activity values

16 unique targets

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
94.09

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.80

DETAILS