Compounds

ALA3393604

Name:
N-((2-(6-(4-(1H-indazol-3-yl)benzamido)hexylamino)
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Mol. Formula:
C37H44N6O7

M.W.:
684.79

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
163.98

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3393599

Name:
3-(4-(3-m-tolylureido)-1H-pyrazol-1-yl)-N-(3,4,5-t
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Cas Number:
1164153-22-3

Mol. Formula:
C27H27N5O5

M.W.:
501.54

11 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.10

Polar Surface Area:
115.74

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA1788116

Name:
1,3-Benzothiazol-2-yl(2-{[2-(3-pyridinyl)ethyl]ami
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Mol. Formula:
C24H18F6N6O4S

M.W.:
600.50

32 activity values

31 unique targets

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
86.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1233747

Name:
3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-tr
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Mol. Formula:
C26H25N5O5

M.W.:
487.52

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.79

Polar Surface Area:
115.74

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA191376

Name:
[3H-Benzothiazol-(2Z)-ylidene]-[2-(3-morpholin-4-y
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Mol. Formula:
C20H22N6OS

M.W.:
394.50

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
86.10

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA362934

Name:
[3H-Benzothiazol-(2Z)-ylidene]-(2-piperazin-1-yl-p
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Mol. Formula:
C17H16N6S

M.W.:
336.42

Type:
Small molecule

AlogP:
2.30

Polar Surface Area:
76.87

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA425722

Name:
[3H-Benzothiazol-(2Z)-ylidene]-{2-[2-(3-chloro-phe
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Mol. Formula:
C21H16ClN5S

M.W.:
405.91

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
73.63

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA191021

Name:
[2-(3-Amino-propylamino)-pyrimidin-4-yl]-[3H-benzo
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Mol. Formula:
C16H16N6S

M.W.:
324.41

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
99.65

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA190067

Name:
(5-Bromo-2-chloro-pyrimidin-4-yl)-(1,3-dihydro-ben
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Mol. Formula:
C13H7BrClN5

M.W.:
348.59

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
73.63

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA190380

Name:
(2Z)-1,3-benzothiazol-2(3H)-ylidene[2-(dimethylami
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Mol. Formula:
C15H13N5S

M.W.:
295.37

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
64.84

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA189421

Name:
[3H-Benzothiazol-(2Z)-ylidene]-{2-[2-(3-fluoro-phe
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Mol. Formula:
C21H16FN5S

M.W.:
389.46

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
73.63

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA372708

Name:
{2-[2-(4-Amino-phenyl)-ethylamino]-pyrimidin-4-yl}
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Mol. Formula:
C21H18N6S

M.W.:
386.48

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
99.65

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA364940

Name:
[3H-Benzothiazol-(2Z)-ylidene]-{2-[(pyridin-2-ylme
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Mol. Formula:
C19H14N6S

M.W.:
358.43

Type:
Small molecule

AlogP:
3.89

Polar Surface Area:
86.52

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA370899

Name:
[3H-Benzothiazol-(2Z)-ylidene]-[2-(2-morpholin-4-y
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Mol. Formula:
C19H20N6OS

M.W.:
380.48

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
86.10

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA190457

Name:
(2Z)-(2-aminopyrimidin-4-yl)(1,3-benzothiazol-2(3H
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Mol. Formula:
C13H9N5S

M.W.:
267.32

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
87.62

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA365963

Name:
[3H-Benzothiazol-(2Z)-ylidene]-[2-(2-indol-1-yl-et
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Mol. Formula:
C23H18N6S

M.W.:
410.51

Type:
Small molecule

AlogP:
4.95

Polar Surface Area:
78.56

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA189538

Name:
[3H-Benzothiazol-(2Z)-ylidene]-{2-[(1H-tetrazol-5-
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Mol. Formula:
C15H11N9S

M.W.:
349.38

Type:
Small molecule

AlogP:
2.01

Polar Surface Area:
128.09

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA363556

Name:
[2-(2-Amino-ethylamino)-pyrimidin-4-yl]-[3H-benzot
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Mol. Formula:
C15H14N6S

M.W.:
310.39

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
99.65

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA189993

Name:
(2Z)-1,3-benzothiazol-2(3H)-ylidene(pyrimidin-4-yl
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Mol. Formula:
C13H8N4S

M.W.:
252.30

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
61.60

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA372035

Name:
[3H-Benzothiazol-(2Z)-ylidene]-(2-propylamino-pyri
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Mol. Formula:
C16H15N5S

M.W.:
309.40

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
73.63

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS