Compounds

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
132.32

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3142384

Name:
5-((E)-2-Bromo-vinyl)-1-[5-(5-[1,3]dithian-2-ylmet
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Mol. Formula:
C19H27BrN3O7PS2

M.W.:
584.45

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
123.09

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3142383

Name:
5-((E)-2-Bromo-vinyl)-1-[4-hydroxy-5-(3-methyl-2-o
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Mol. Formula:
C14H19BrN3O7P

M.W.:
452.20

19 activity values

6 unique targets

Type:
Small molecule

AlogP:
0.64

Polar Surface Area:
123.09

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2079624

Name:
Tropolone derivative

Mol. Formula:
C28H30FeO5+3

M.W.:
502.39

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA564732

Name:
[4-Amino-2-(4-chlorophenylamino)-thiazol-5-yl]-phe
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Cas Number:
196877-94-8

Mol. Formula:
C16H12ClN3OS

M.W.:
329.81

5 activity values

Type:
Small molecule

AlogP:
4.35

Polar Surface Area:
68.01

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA553481

Name:
[4-Amino-2-(3-methoxyphenylamino)-thiazol-5-yl]-ph
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Mol. Formula:
C17H15N3O2S

M.W.:
325.39

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
77.24

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA526096

Name:
2-amino-N-cyclohexyl-3-(3,4,5-trimethoxybenzoyl)-4
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Mol. Formula:
C24H31N3O4S2

M.W.:
489.66

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
86.05

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA522049

Name:
2-amino-N-ethyl-3-(3,4,5-trimethoxybenzoyl)-4,5-di
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Mol. Formula:
C20H25N3O4S2

M.W.:
435.57

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
86.05

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA523396

Name:
benzyl 2-amino-3-(3,4,5-trimethoxybenzoyl)-4,5-dih
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Mol. Formula:
C25H26N2O6S

M.W.:
482.56

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
100.32

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA496117

Name:
propyl 2-amino-3-(3,4,5-trimethoxybenzoyl)-4,5-dih
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Mol. Formula:
C21H26N2O6S

M.W.:
434.51

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
100.32

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA270309

Name:
(3-amino-1-methyl-1H-indol-2-yl)(3,4,5-trimethoxyp
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Mol. Formula:
C19H20N2O4

M.W.:
340.38

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
75.71

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA406682

Name:
2-(3,4,5-trimethoxybenzoyl)-3-amino-6-methyl-1H-in
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Mol. Formula:
C19H20N2O4

M.W.:
340.38

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
86.57

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA388315

Name:
N-(4-(4-(4-aminobutylamino)butylamino)butyl)-9H-ca
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Mol. Formula:
C25H37N5O

M.W.:
423.61

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
84.11

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA390521

Name:
N-(4-(3-(4-aminobutylamino)propylamino)butyl)-9H-c
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Mol. Formula:
C24H35N5O

M.W.:
409.58

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
84.11

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA80550

Name:
2-(5-[1,3]Dithian-2-ylmethyl-3-methyl-2-oxo-2lambd
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Mol. Formula:
C16H27N6O6PS2

M.W.:
494.54

19 activity values

6 unique targets

Type:
Small molecule

AlogP:
0.83

Polar Surface Area:
139.21

HBA:
12

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA80477

Name:
5-(5-[1,3]Dithian-2-ylmethyl-3-methyl-2-oxo-2lambd
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Mol. Formula:
C12H18N3O5PS2

M.W.:
379.40

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
105.01

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA421327

Name:
2-Amino-9-[2-(3-methyl-2-oxo-2lambda*5*-[1,3,2]oxa
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Mol. Formula:
C11H17N6O5P

M.W.:
344.27