Compounds

ALA2252359

Name:
N'1,N'4-bis(4-nitrobenzylidene)piperazine-1,4-bis(
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Mol. Formula:
C20H20N8O4S2

M.W.:
500.57

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
141.54

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA2252358

Name:
bis(diethoxyphosphoryl)N1,N4-bis[(4-methoxyphenyl)
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Mol. Formula:
C30H44N6O8P2S2

M.W.:
742.80

12 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.23

Polar Surface Area:
145.44

HBA:
14

HBD:
---

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2252357

Name:
N'1,N'4-bis(4-methoxybenzylidene)piperazine-1,4-bi
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Mol. Formula:
C22H26N6O2S2

M.W.:
470.62

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
73.72

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA2252356

Name:
bis(diethoxyphosphoryl)N1,N4-bis[benzylideneamino]
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Mol. Formula:
C28H40N6O6P2S2

M.W.:
682.75

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.21

Polar Surface Area:
126.98

HBA:
12

HBD:
---

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA2252355

Name:
N'1,N'4-dibenzylidenepiperazine-1,4-bis(carbothioh
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Mol. Formula:
C20H22N6S2

M.W.:
410.57

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.42

Polar Surface Area:
55.26

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2252354

Name:
bis(diethoxyphosphoryl)N1,N4-bis[(4-chlorophenyl)m
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Mol. Formula:
C28H38Cl2N6O6P2S2

M.W.:
751.64

12 activity values

3 unique targets

Type:
Small molecule

AlogP:
8.52

Polar Surface Area:
126.98

HBA:
12

HBD:
---

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA2252244

Name:
N'1,N'4-bis(4-chlorobenzylidene)piperazine-1,4-bis
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Mol. Formula:
C20H20Cl2N6S2

M.W.:
479.46

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
55.26

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2252243

Name:
bis(diethoxyphosphoryl)N1,N4-bis[(2-chlorophenyl)m
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Mol. Formula:
C28H38Cl2N6O6P2S2

M.W.:
751.64

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
8.52

Polar Surface Area:
126.98

HBA:
12

HBD:
---

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA2252242

Name:
N'1,N'4-bis(2-chlorobenzylidene)piperazine-1,4-bis
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Mol. Formula:
C20H20Cl2N6S2

M.W.:
479.46

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
55.26

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2252241

Name:
bis(diethoxyphosphoryl)N1,N4-bis[(4-nitrophenyl)me
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Mol. Formula:
C28H38N8O10P2S2

M.W.:
772.74

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.03

Polar Surface Area:
213.26

HBA:
16

HBD:
---

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA2228712

Name:
2-(2-(diethoxyphosphorothioyl)phenoxy)-N'-(2-oxoin
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Mol. Formula:
C24H31N3O7P2S2

M.W.:
599.61

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.14

Polar Surface Area:
109.20

HBA:
11

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA2228711

Name:
2-(2-(diethoxyphosphoryl)phenoxy)-N'-(2-oxoindolin
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Mol. Formula:
C24H31N3O9P2

M.W.:
567.47

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.91

Polar Surface Area:
143.34

HBA:
11

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA2228710

Name:
2-(4-(diethoxyphosphorothioyloxy)phenoxy)-N'-(2-ox
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Mol. Formula:
C24H31N3O8P2S2

M.W.:
615.61

24 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.81

Polar Surface Area:
118.43

HBA:
12

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA2228709

Name:
2-(4-(diethoxyphosphoryloxy)phenoxy)-N'-(2-oxoindo
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Mol. Formula:
C24H31N3O10P2

M.W.:
583.47

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.58

Polar Surface Area:
152.57

HBA:
12

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA2228708

Name:
(O,O-diethyl phosphorothioic)-2-(4-nitrophenoxy)-N
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Mol. Formula:
C20H21N4O7PS

M.W.:
492.45

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.04

Polar Surface Area:
133.88

HBA:
10

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA2228707

Name:
2-(4-chlorophenoxy)-N'-(2-oxoindolin-3-ylidene)ace
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Mol. Formula:
C20H21ClN3O5PS

M.W.:
481.90

24 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.79

Polar Surface Area:
90.74

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA2228706

Name:
(O,O-diethyl phosphorothioic)-N'-(2-oxoindolin-3-y
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Mol. Formula:
C20H22N3O5PS

M.W.:
447.45

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
90.74

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA2228705

Name:
(diethyl phosphoric)-2-(4-nitrophenoxy)-N'-(2-oxoi
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Mol. Formula:
C20H21N4O8P

M.W.:
476.38

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
150.95

HBA:
10

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA2228704

Name:
2-(4-chlorophenoxy)-N'-(2-oxoindolin-3-ylidene)ace
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Mol. Formula:
C20H21ClN3O6P

M.W.:
465.83

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.67

Polar Surface Area:
107.81

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2228703

Name:
(diethyl phosphoric)-N'-(2-oxoindolin-3-ylidene)-2
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Mol. Formula:
C20H22N3O6P

M.W.:
431.39

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
107.81

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.28

DETAILS