Compounds

Type:
---

AlogP:
-1.56

Polar Surface Area:
289.66

HBA:
17

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3263745

Name:
NA

Mol. Formula:
C63H60N16O11S5

M.W.:
1377.61

5 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3263740

Name:
NA

Mol. Formula:
C54H48N12O9S5

M.W.:
1169.39

5 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3263738

Name:
Baringolin

Mol. Formula:
C69H66N18O13S5

M.W.:
1515.74

5 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2420070

Name:
3-[2-(N-Phenylcarbamoyloxy)ethoxy]-4,6-dimethylisothiazolo5,4-bpyridine

Mol. Formula:
C17H17N3O3S

M.W.:
343.41

7 activity values

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
73.34

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2420069

Name:
3-[2-(N-tert-Buthylcarbamoyloxy)ethoxy]-4,6-dimethylisothiazolo5,4-bpyridinShow More⌵

Mol. Formula:
C15H21N3O3S

M.W.:
323.42

5 activity values

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
73.34

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2420067

Name:
3-[2-(N-Ethylcarbamoyloxy)ethoxy]-4,6-dimethylisothiazolo5,4-bpyridine

Mol. Formula:
C13H17N3O3S

M.W.:
295.36

5 activity values

Type:
Small molecule

AlogP:
2.43

Polar Surface Area:
73.34

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2419974

Name:
2-[2-(N-n-Buthylcarbamoyloxy)ethyl]-4,6-dimethylisothiazolo5,4-bpyridin-3(2Show More⌵

Mol. Formula:
C15H21N3O3S

M.W.:
323.42

7 activity values

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
73.22

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2419973

Name:
2-[2-(N-Ethylcarbamoyloxy)ethyl]-4,6-dimethylisotiazolo[5,4-b]pyridin-3(2H)Show More⌵

Mol. Formula:
C13H17N3O3S

M.W.:
295.36

11 activity values

8 unique targets

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
73.22

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA2419971

Name:
2-[2-(N-Phenylcarbamoyloxy)ethyl]-4,6-dimethylizothiazolo[5,4-b]pyridin-3(2Show More⌵

Mol. Formula:
C17H17N3O3S

M.W.:
343.41

8 activity values

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
73.22

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2419969

Name:
2-[4-Nitrophenyl(piperazinyl)methyl]-4,6-dimethylisothiazolo[5,4-b]pyridin-Show More⌵

Mol. Formula:
C19H21N5O3S

M.W.:
399.48

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
84.51

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA2419963

Name:
N,N-Bis(4,6-dimethyl-3-oxo-2,3-dihydroisothiazolo5,4-b]pyridin-2-ylmethyl)-Show More⌵

Mol. Formula:
C24H24N6O2S2

M.W.:
492.63

5 activity values

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
85.91

HBA:
10

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2419959

Name:
N,N-Bis(4,6-dimethyl-3-oxo-2,3-dihydroisothiazolo5,4-b]pyridin-2-ylmethyl)-Show More⌵

Mol. Formula:
C26H27N5O3S2

M.W.:
521.67

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
82.25

HBA:
10

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2419958

Name:
N,N-Bis(4,6-dimethyl-3-oxo-2,3-dihydroisothiazolo5,4-b]pyridin-2-ylmethyl)-Show More⌵

Mol. Formula:
C25H24ClN5O2S2

M.W.:
526.09

4 activity values

Type:
Small molecule

AlogP:
5.23

Polar Surface Area:
73.02

HBA:
9

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2419957

Name:
N,N-Bis(4,6-dimethyl-3-oxo-2,3-dihydroisothiazolo[5,4-b]pyridin-2-ylmethyl)Show More⌵

Mol. Formula:
C25H24ClN5O2S2

M.W.:
526.09

4 activity values

Type:
Small molecule

AlogP:
5.23

Polar Surface Area:
73.02

HBA:
9

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2419956

Name:
N,N-Bis(4,6-dimethyl-3-oxo-2,3-dihydroisothiazolo[5,4-b]pyridin-2-ylmethyl)Show More⌵

Mol. Formula:
C25H25N5O2S2

M.W.:
491.64

2 activity values

Type:
Small molecule

AlogP:
4.58

Polar Surface Area:
73.02

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2419955

Name:
3-[2-(2-phenoxyethyl)ethoxy]-4,6-dimethylisothiazolo[5,4-b]pyridine

Mol. Formula:
C18H20N2O3S

M.W.:
344.44

4 activity values

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
53.47

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA510450

Name:
2-octadecanol

Mol. Formula:
C18H38O

M.W.:
270.50

1 activity values

Type:
Small molecule

AlogP:
6.24

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

2-Hexadecanol

Name:
2-hexadecanol

Mol. Formula:
C16H34O

M.W.:
242.45

1 activity values

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

2-Tetradecanol

Name:
2-tetradecanol

Mol. Formula:
C14H30O

M.W.:
214.39

1 activity values