Compounds

Type:
Small molecule

AlogP:
0.94

Polar Surface Area:
76.78

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA1086798

Name:
N'-cyano-N-(3-(4-(2-methoxyethyl)piperazin-1-yl)pr
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Mol. Formula:
C17H26N6O

M.W.:
330.44

Type:
Small molecule

AlogP:
0.55

Polar Surface Area:
76.78

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1086797

Name:
N-(3-(4-allylpiperazin-1-yl)propyl)-N'-cyanoisonic
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Mol. Formula:
C17H24N6

M.W.:
312.42

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
67.55

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3753283

Name:
N-benzyl-4-[4-(3-chlorophenyl)piperazine-1-carbony
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Mol. Formula:
C28H33ClN4O3S

M.W.:
541.12

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
64.17

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3752059

Name:
N-(4-{benzyl[2-(dimethylamino)ethyl]sulfamoyl}phen
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Mol. Formula:
C28H34ClN5O3S

M.W.:
556.13

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
76.20

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3754784

Name:
N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2
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Mol. Formula:
C27H33ClN4O2S

M.W.:
513.11

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
47.10

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3753075

Name:
N-(4-(N-benzyl-N-(2-(dimethylamino)ethyl)sulfamoyl
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Mol. Formula:
C27H31ClN4O3S

M.W.:
527.09

Type:
Small molecule

AlogP:
5.00

Polar Surface Area:
72.96

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3753329

Name:
3-(4-{benzyl[2-(dimethylamino)ethyl]sulfamoyl}phen
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Mol. Formula:
C25H29ClN4O3S

M.W.:
501.05

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
81.75

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3754137

Name:
N-benzyl-4-(3-(3-chloro-4-methoxyphenyl)ureido)-N-
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Mol. Formula:
C25H29ClN4O4S

M.W.:
517.05

Type:
Small molecule

AlogP:
4.75

Polar Surface Area:
90.98

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3753516

Name:
1-(4-{benzyl[2-(dimethylamino)ethyl]sulfamoyl}phen
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Mol. Formula:
C28H33N5O3S

M.W.:
519.67

Type:
Small molecule

AlogP:
5.06

Polar Surface Area:
86.68

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3752844

Name:
1-(4-{benzyl[2-(dimethylamino)ethyl]sulfamoyl}phen
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Mol. Formula:
C27H31N5O3S

M.W.:
505.64

14 activity values

9 unique targets

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
86.68

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3753894

Name:
N-benzyl-N-(2-(dimethylamino)ethyl)-4-iodobenzenes
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Mol. Formula:
C17H21IN2O2S

M.W.:
444.34

10 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
40.62

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3752465

Name:
6-chloro-N-(4-(3-(dimethylamino)-1-phenylpropoxy)p
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Mol. Formula:
C27H30ClN3O2

M.W.:
464.01

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.31

Polar Surface Area:
44.81

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2331807

Name:
2-benzyl-5,6,7,8-tetrahydro-2H-isoxazolo[4,5-d]aze
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Mol. Formula:
C14H16N2O2

M.W.:
244.29

40 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.18

Polar Surface Area:
47.17

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2331788

Name:
2-(4-iodobenzyl)-5,6,7,8-tetrahydro-2H-isoxazolo[4
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Mol. Formula:
C14H15IN2O2

M.W.:
370.19

8 activity values

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
47.17

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA566331

Name:
Ethyl 5-(3-(4-(3,4-dichlorophenyl)piperazin-1-yl)p
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Mol. Formula:
C25H28F3N3O3

M.W.:
475.51

Type:
Small molecule

AlogP:
4.95

Polar Surface Area:
57.80

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA568284

Name:
Ethyl 5-(3-(4-(4-chlorophenyl)piperazin-1-yl)propo
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Mol. Formula:
C24H28ClN3O3

M.W.:
441.96

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
57.80

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA537029

Name:
1-(1-Methyl-1H-indol-6-yl)-3-phenyl-urea hydrochlo
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Mol. Formula:
C16H16ClN3O

M.W.:
301.78

Type:
Small molecule

AlogP:
3.82

Polar Surface Area:
46.06

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA537468

Name:
1-(1-Methyl-1H-indol-4-yl)-3-phenyl-urea hydrochlo
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Mol. Formula:
C16H16ClN3O

M.W.:
301.78