Compounds

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4591237

Name:
Nilotinin D7

Mol. Formula:
C75H54O48

M.W.:
1723.21

6 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5279498

Name:
4-[5-(4-fluorophenyl)-3-(4-hydroxyphenyl)-4,5-dihy
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Mol. Formula:
C21H18FN3O3S

M.W.:
411.46

Type:
---

AlogP:
3.53

Polar Surface Area:
95.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5278162

Name:
4-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-4,5-dihy
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Mol. Formula:
C22H21N3O3S

M.W.:
407.50

Type:
---

AlogP:
3.70

Polar Surface Area:
95.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5290487

Name:
4-[5-(4-bromophenyl)-3-(4-hydroxyphenyl)-4,5-dihyd
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Mol. Formula:
C21H18BrN3O3S

M.W.:
472.36

Type:
---

AlogP:
4.16

Polar Surface Area:
95.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3819350

Name:
5-Methoxy-1-[2-methyl-4-(6-trifluoromethyl-benzoth
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Mol. Formula:
C22H15F3N4OS

M.W.:
440.45

Type:
Small molecule

AlogP:
6.03

Polar Surface Area:
52.83

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3818639

Name:
1-[2-Methyl-4-(6-trifluoromethyl-benzothiazol-2-yl
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Mol. Formula:
C21H13F3N4S

M.W.:
410.42

Type:
Small molecule

AlogP:
6.02

Polar Surface Area:
43.60

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3818202

Name:
5-Methoxy-1-[4-(6-methoxy-benzothiazol-2-yl)-2-met
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Mol. Formula:
C22H18N4O2S

M.W.:
402.48

Type:
Small molecule

AlogP:
5.02

Polar Surface Area:
62.06

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3819465

Name:
1-[4-(6-Methoxy-benzothiazol-2-yl)-2-methyl-phenyl
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Mol. Formula:
C21H16N4OS

M.W.:
372.45

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
52.83

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3818621

Name:
1-(4-Benzothiazol-2-yl-2-methyl-phenyl)-5-methoxy-
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Mol. Formula:
C21H16N4OS

M.W.:
372.45

3 activity values

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
52.83

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3818240

Name:
1-(4-Benzothiazol-2-yl-2-methyl-phenyl)-1H-benzotr
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Mol. Formula:
C20H14N4S

M.W.:
342.43

8 activity values

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
43.60

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3819035

Name:
5-Methoxy-1-[4-(6-methoxy-benzothiazol-2-yl)-pheny
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Mol. Formula:
C21H16N4O2S

M.W.:
388.45

3 activity values

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
62.06

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3818369

Name:
1-[4-(6-Methoxy-benzothiazol-2-yl)-phenyl]-1H-benz
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Mol. Formula:
C20H14N4OS

M.W.:
358.43

14 activity values

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
52.83

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3818833

Name:
5-Methoxy-1-[4-(6-trifluoromethyl-benzothiazol-2-y
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Mol. Formula:
C21H13F3N4OS

M.W.:
426.42

Type:
Small molecule

AlogP:
5.72

Polar Surface Area:
52.83

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3819330

Name:
1-[4-(6-Trifluoromethyl-benzothiazol-2-yl)-phenyl]
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Mol. Formula:
C20H11F3N4S

M.W.:
396.40

Type:
Small molecule

AlogP:
5.72

Polar Surface Area:
43.60

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3819456

Name:
1-[4-(6-Ethyl-benzothiazol-2-yl)-2-methyl-phenyl]-
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Mol. Formula:
C23H20N4OS

M.W.:
400.51

3 activity values

Type:
Small molecule

AlogP:
5.58

Polar Surface Area:
52.83

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3819651

Name:
1-[4-(6-Ethyl-benzothiazol-2-yl)-2-methyl-phenyl]-
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Mol. Formula:
C22H18N4S

M.W.:
370.48

8 activity values

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
43.60

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3819500

Name:
1-[4-(6-Ethyl-benzothiazol-2-yl)-phenyl]-5-methoxy
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Mol. Formula:
C22H18N4OS

M.W.:
386.48

Type:
Small molecule

AlogP:
5.27

Polar Surface Area:
52.83

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3817853

Name:
1-[4-(6-Ethyl-benzothiazol-2-yl)-phenyl]-1H-benzot
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Mol. Formula:
C21H16N4S

M.W.:
356.45

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
43.60

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3818151

Name:
1-(4-Benzothiazol-2-yl-phenyl)-5-methoxy-1H-benzot
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Mol. Formula:
C20H14N4OS

M.W.:
358.43