Compounds

ALA4177462

Name:
1-Ethyl-5-(5-furan-2-yl-penta-2,4-dienylidene)-2-t
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Mol. Formula:
C15H14N2O3S

M.W.:
302.36

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
62.55

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4176101

Name:
5-(3-Pyridin-3-yl-allylidene)-2-thioxo-dihydro-pyr
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Mol. Formula:
C12H9N3O2S

M.W.:
259.29

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.55

Polar Surface Area:
71.09

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4175148

Name:
1-Ethyl-5-(3-naphthalen-1-yl-allylidene)-2-thioxo-
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Mol. Formula:
C19H16N2O2S

M.W.:
336.42

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
49.41

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4175037

Name:
1-Allyl-5-(3-thiophen-2-yl-allylidene)-2-thioxo-di
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Mol. Formula:
C14H12N2O2S2

M.W.:
304.40

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.12

Polar Surface Area:
49.41

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4174100

Name:
1,3-Diethyl-5-(3-phenyl-allylidene)-2-thioxo-dihyd
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Mol. Formula:
C17H18N2O2S

M.W.:
314.41

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.62

Polar Surface Area:
40.62

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4173840

Name:
1,3-Diallyl-5-(3-phenyl-allylidene)-2-thioxo-dihyd
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Mol. Formula:
C19H18N2O2S

M.W.:
338.43

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
40.62

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4173688

Name:
1-Allyl-3-ethyl-5-(3-thiophen-2-yl-allylidene)-2-t
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Mol. Formula:
C16H16N2O2S2

M.W.:
332.45

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
40.62

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4171596

Name:
2-Selenoxo-5-(3-thiophen-2-yl-allylidene)-dihydrop
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Mol. Formula:
C11H8N2O2SSe

M.W.:
311.22

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4170805

Name:
5-(3-Thiophen-2-yl-allylidene)-2-thioxo-dihydropyr
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Mol. Formula:
C11H8N2O2S2

M.W.:
264.33

45 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.22

Polar Surface Area:
58.20

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4168259

Name:
5-(5-Phenyl-penta-2,4-dienylidene)-2-thioxo-dihydr
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Mol. Formula:
C15H12N2O2S

M.W.:
284.34

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.71

Polar Surface Area:
58.20

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.38

DETAILS

ALA4167822

Name:
1-Phenyl-5-(3-thiophen-2-yl-allylidene)-2-thioxo-d
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Mol. Formula:
C17H12N2O2S2

M.W.:
340.43

45 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
49.41

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4167289

Name:
1-Ethyl-5-(3-phenyl-allylidene)-2-thioxo-dihydropy
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Mol. Formula:
C15H14N2O2S

M.W.:
286.36

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.89

Polar Surface Area:
49.41

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

ALA4165771

Name:
1-Allyl-3-ethyl-5-(3-phenyl-allylidene)-2-thioxo-d
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Mol. Formula:
C18H18N2O2S

M.W.:
326.42

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
40.62

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4165444

Name:
5-(3-Furan-2-yl-allylidene)-2-thioxo-dihydro-pyrim
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Mol. Formula:
C11H8N2O3S

M.W.:
248.26

8 activity values

7 unique targets

Type:
Small molecule

AlogP:
0.75

Polar Surface Area:
71.34

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4164820

Name:
5-(3-Naphthalen-1-yl-allylidene)-2-thioxo-dihydrop
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Mol. Formula:
C17H12N2O2S

M.W.:
308.36

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.31

Polar Surface Area:
58.20

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4164388

Name:
5-(3-Phenyl-allylidene)-2-selenoxo-dihydro-pyrimid
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Mol. Formula:
C13H10N2O2Se

M.W.:
305.19

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4163392

Name:
1-Allyl-3-ethyl-5-(3-furan-2-yl-allylidene)-2-thio
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Mol. Formula:
C16H16N2O3S

M.W.:
316.38

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
53.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4163124

Name:
1,3-Diallyl-5-(3-furan-2-yl-allylidene)-2-thioxo-d
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Mol. Formula:
C17H16N2O3S

M.W.:
328.39

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
53.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4160982

Name:
5-(3-Furan-2-yl-allylidene)-2-selenoxo-dihydropyri
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Mol. Formula:
C11H8N2O3Se

M.W.:
295.16

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4160028

Name:
1-Ethyl-5-(3-thiophen-2-yl-allylidene)-2-thioxo-di
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Mol. Formula:
C13H12N2O2S2

M.W.:
292.39

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
49.41

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS