Compounds

Type:
Unknown

AlogP:
0.98

Polar Surface Area:
80.85

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4781871

Name:
8-(4-hydroxyphenyl)-1,3-dimethyl-7,8-dihydro-1H-im
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Cas Number:
913555-66-5

Mol. Formula:
C15H15N5O3

M.W.:
313.32

Type:
Unknown

AlogP:
0.29

Polar Surface Area:
85.29

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4752691

Name:
(7S,16R,17S)-7,16,17-trihydroxydocosa-4,8,10,12,14
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Mol. Formula:
C22H34O5

M.W.:
378.51

Type:
Unknown

AlogP:
3.69

Polar Surface Area:
97.99

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4793383

Name:
9-(2-(Diethylamino)ethyl)-1,3-dimethyl-6,7,8,9-tet
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Mol. Formula:
C16H26N6O2

M.W.:
334.42

Type:
Unknown

AlogP:
-0.01

Polar Surface Area:
68.30

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4745658

Name:
1,3-dimethyl-9-pentyl-6,7,8,9-tetrahydropyrimido[1
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Mol. Formula:
C15H23N5O2

M.W.:
305.38

Type:
Unknown

AlogP:
0.83

Polar Surface Area:
65.06

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4755420

Name:
9-butyl-1,3-dimethyl-6,7,8,9-tetrahydropyrimido[1,
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Mol. Formula:
C14H21N5O2

M.W.:
291.36

Type:
Unknown

AlogP:
0.44

Polar Surface Area:
65.06

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4755181

Name:
9-(2-methoxyethyl)-1,3-dimethyl-6,7,8,9-tetrahydro
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Mol. Formula:
C13H19N5O3

M.W.:
293.33

Type:
Unknown

AlogP:
-0.71

Polar Surface Area:
74.29

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4177155

Name:
(Z)-5-(3-((4-Chlorobenzyl)oxy)benzylidene)-2-(phen
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Mol. Formula:
C25H21ClN2O2S

M.W.:
448.98

Type:
Small molecule

AlogP:
5.72

Polar Surface Area:
50.69

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4176334

Name:
(Z)-6-(3-((4-Chlorobenzyl)oxy)benzylidene)-2,3-dih
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Mol. Formula:
C19H15ClN2O2S

M.W.:
370.86

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
41.90

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4176317

Name:
(Z)-2-(3-(5-(4-Chlorophenoxy)pentyloxy)benzylidene
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Mol. Formula:
C24H25ClN2O3S

M.W.:
457.00

Type:
Small molecule

AlogP:
5.64

Polar Surface Area:
51.13

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4174825

Name:
(Z)-2-(3-((6-(p-tolyloxy)hexyl)oxy)benzylidene)-6,
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Mol. Formula:
C26H30N2O3S

M.W.:
450.60

Type:
Small molecule

AlogP:
5.69

Polar Surface Area:
51.13

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4173804

Name:
(Z)-5-(3-((4-Chlorobenzyl)oxy)benzylidene)-2-((4-m
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Mol. Formula:
C25H21ClN2O2S

M.W.:
448.98

Type:
Small molecule

AlogP:
5.99

Polar Surface Area:
50.69

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4172931

Name:
(Z)-2-(3-(4-Methylbenzyloxy)benzylidene)-6,7-dihyd
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Mol. Formula:
C21H20N2O2S

M.W.:
364.47

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
41.90

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4171382

Name:
(Z)-2-(3-((6-(4-Isopropylphenoxy)hexyl)oxy)benzyli
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Mol. Formula:
C28H34N2O3S

M.W.:
478.66

Type:
Small molecule

AlogP:
6.50

Polar Surface Area:
51.13

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4170995

Name:
(Z)-2-(3-((6-(3-Chlorophenoxy)hexyl)oxy)benzyliden
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Mol. Formula:
C25H27ClN2O3S

M.W.:
471.02

11 activity values

Type:
Small molecule

AlogP:
6.03

Polar Surface Area:
51.13

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4170355

Name:
(Z)-5-(3-((4-Chlorobenzyl)oxy)benzylidene)-2-((4-c
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Mol. Formula:
C24H18Cl2N2O2S

M.W.:
469.39

Type:
Small molecule

AlogP:
6.33

Polar Surface Area:
50.69

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4169940

Name:
(Z)-5-(3-((4-Chlorobenzyl)oxy)benzylidene)-2-imino
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Mol. Formula:
C18H16ClN3O2

M.W.:
341.80

11 activity values

Type:
Small molecule

AlogP:
3.26

Polar Surface Area:
65.42

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4169536

Name:
(Z)-2-(3-(3-Phenylpropoxy)benzylidene)-6,7-dihydro
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Mol. Formula:
C22H22N2O2S

M.W.:
378.50

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
41.90

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4169314

Name:
(Z)-5-(3-((4-Chlorobenzyl)oxy)benzylidene)-2,3-dih
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Mol. Formula:
C19H15ClN2O2S

M.W.:
370.86