Compounds

Type:
Unknown

AlogP:
2.14

Polar Surface Area:
71.85

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4794905

Name:
4,6-Dimethyl-2-(2-oxo-2-(piperazin-1-yl)ethyl)isothiazolo-[5,4-b]pyridin-3(Show More⌵

Mol. Formula:
C14H18N4O2S

M.W.:
306.39

2 activity values

Type:
Unknown

AlogP:
0.51

Polar Surface Area:
67.23

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA4793887

Name:
ethyl 4-(2-(3-oxobenzo[d]isothiazol-2(3H)-yl)acetyl)piperazine-1-carboxylatShow More⌵

Mol. Formula:
C16H19N3O4S

M.W.:
349.41

Type:
Unknown

AlogP:
1.36

Polar Surface Area:
71.85

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4793648

Name:
tert-butyl 4-(2-(benzo[d]isothiazol-3-yloxy)acetyl)piperazine-1-carboxylate

Mol. Formula:
C18H23N3O4S

M.W.:
377.47

Type:
Unknown

AlogP:
2.75

Polar Surface Area:
71.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4790228

Name:
tert-butyl 4-(2-(isothiazolo[5,4-b]pyridin-3-yloxy)acetyl)piperazine-1-carbShow More⌵

Mol. Formula:
C17H22N4O4S

M.W.:
378.45

Type:
Unknown

AlogP:
2.15

Polar Surface Area:
84.86

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4756655

Name:
tert-butyl 4-(2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyShow More⌵

Mol. Formula:
C19H26N4O4S

M.W.:
406.51

Type:
Unknown

AlogP:
2.15

Polar Surface Area:
84.74

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4753591

Name:
ethyl 4-(2-(4,6-dimethylbenzo[d]isothiazol-3-yloxy)acetyl)piperazine-1-carbShow More⌵

Mol. Formula:
C18H23N3O4S

M.W.:
377.47

Type:
Unknown

AlogP:
2.59

Polar Surface Area:
71.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4748339

Name:
2-(2-(2-(4-(2-(6-Azido-3-oxobenzo[d]isothiazol-2(3H)-yl)-acetyl)piperazin-1Show More⌵

Mol. Formula:
C29H40N8O7S2

M.W.:
676.82

6 activity values

Type:
Unknown

AlogP:
2.45

Polar Surface Area:
180.20

HBA:
12

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA3394155

Name:
1-(4-(3-Cyano-6-(3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-4-yl)phenyl)-3-eShow More⌵

Mol. Formula:
C22H20N4O3

M.W.:
388.43

2 activity values

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
107.01

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3394148

Name:
6-(3-Methoxyphenyl)-4-(methylthio)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Mol. Formula:
C14H12N2O2S

M.W.:
272.33

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
65.88

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA1650762

Name:
N1-[(E)-5-Dihydroxyphosphonyl-pent-2-enyl]-thymine

Mol. Formula:
C10H15N2O5P

M.W.:
274.21

Type:
Small molecule

AlogP:
-0.03

Polar Surface Area:
112.39

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1650761

Name:
N1-[(E)-5-Dihydroxyphosphonyl-pent-2-enyl]-5-bromouracil

Mol. Formula:
C9H12BrN2O5P

M.W.:
339.08

Type:
Small molecule

AlogP:
0.42

Polar Surface Area:
112.39

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1650760

Name:
N1-[(E)-5-Dihydroxyphosphonyl-pent-2-enyl]-5-chlorouracil

Mol. Formula:
C9H12ClN2O5P

M.W.:
294.63

Type:
Small molecule

AlogP:
0.31

Polar Surface Area:
112.39

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1650759

Name:
N1-[(E)-5-Dihydroxyphosphonyl-pent-2-enyl]-5-fluorouracil

Mol. Formula:
C9H12FN2O5P

M.W.:
278.18

Type:
Small molecule

AlogP:
-0.20

Polar Surface Area:
112.39

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1649596

Name:
N1-[(E)-5-Dihydroxyphosphonyl-pent-2-enyl]-uracil

Mol. Formula:
C9H13N2O5P

M.W.:
260.19

Type:
Small molecule

AlogP:
-0.34

Polar Surface Area:
112.39

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1650758

Name:
N1-[(E)-4-Dihydroxyphosphonyl-but-2-enyl]-thymine

Mol. Formula:
C9H13N2O5P

M.W.:
260.19

6 activity values

Type:
Small molecule

AlogP:
-0.42

Polar Surface Area:
112.39

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1650757

Name:
N1-[(E)-4-Dihydroxyphosphonylbut-2-enyl]-5-bromouracil

Mol. Formula:
C8H10BrN2O5P

M.W.:
325.05

Type:
Small molecule

AlogP:
0.03

Polar Surface Area:
112.39

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1650756

Name:
N1-[(E)-4-Dihydroxyphosphonyl-but-2-enyl]-5-chlorouracil

Mol. Formula:
C8H10ClN2O5P

M.W.:
280.60

11 activity values

4 unique targets

Type:
Small molecule

AlogP:
-0.08

Polar Surface Area:
112.39

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1650755

Name:
N1-[(E)-4-Dihydroxyphosphonyl-but-2-enyl]-5-fluorouracil

Mol. Formula:
C8H10FN2O5P

M.W.:
264.15

Type:
Small molecule

AlogP:
-0.59

Polar Surface Area:
112.39

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1650754

Name:
N1-[(E)-4-Dihydroxyphosphonyl-but-2-enyl]-uracil

Mol. Formula:
C8H11N2O5P

M.W.:
246.16