Compounds

ALA4876968

Name:
N-(3-chlorophenyl)-4-oxo-1,4-dihydroquinoline-3-ca
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Mol. Formula:
C16H11ClN2O2

M.W.:
298.73

2 activity values

2 unique targets

Type:
Unknown

AlogP:
3.43

Polar Surface Area:
61.96

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4875623

Name:
(E)-3-benzyl-2-(2-benzylidenehydrazinyl)-1,2-dihyd
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Mol. Formula:
C22H20N4

M.W.:
340.43

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.38

Polar Surface Area:
48.78

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4875412

Name:
N-(3,4-Dimethylphenyl)-2-oxo-1,2-dihydroquinoline-
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Mol. Formula:
C18H16N2O2

M.W.:
292.34

2 activity values

2 unique targets

Type:
Unknown

AlogP:
3.40

Polar Surface Area:
61.96

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4868945

Name:
N-(3,4-dichlorophenyl)-4-oxo-1,4-dihydroquinoline-
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Mol. Formula:
C16H10Cl2N2O2

M.W.:
333.17

5 activity values

4 unique targets

Type:
Unknown

AlogP:
4.09

Polar Surface Area:
61.96

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA5286976

Name:
(Z)-3-((benzylamino)methylene)chroman-2,4-dione

Mol. Formula:
C17H13NO3

M.W.:
279.30

Type:
---

AlogP:
2.46

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA5286673

Name:
(E)-1-(2,5-dichlorothiophen-3-yl)-3-(4-(dimethylam
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Mol. Formula:
C15H13Cl2NOS

M.W.:
326.25

Type:
---

AlogP:
5.02

Polar Surface Area:
20.31

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5286540

Name:
(E)-6-ethoxy-3-nitro-2-(2-(pyridin-2-ylmethylene)h
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Mol. Formula:
C13H13N5O3

M.W.:
287.28

Type:
---

AlogP:
2.23

Polar Surface Area:
102.54

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5286281

Name:
(E)-6-ethoxy-2-(2-((1-methyl-1H-pyrrol-2-yl)methyl
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Mol. Formula:
C13H15N5O3

M.W.:
289.30

Type:
---

AlogP:
2.17

Polar Surface Area:
94.58

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5286201

Name:
7-methoxy-1,2,9-trimethyl-3,4-dihydropyrido[3,4-b]
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Mol. Formula:
C15H19N2O+

M.W.:
243.33

Type:
---

AlogP:
2.19

Polar Surface Area:
17.17

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.70

DETAILS

ALA5284697

Name:
3',4-dihydroxy-5'-methoxy-2-O-alpha-L-arabinosyl-6
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Mol. Formula:
C23H26O14

M.W.:
526.45

Type:
---

AlogP:
-2.33

Polar Surface Area:
236.06

HBA:
14

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA5284279

Name:
(2E)-2-[(3-bromophenyl)-hydroxy-methylene]benzothi
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Mol. Formula:
C15H9BrO2S

M.W.:
333.21

Type:
---

AlogP:
4.66

Polar Surface Area:
37.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA5284128

Name:
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-(prop-2-e
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Mol. Formula:
C20H20FN3OS

M.W.:
369.47

Type:
---

AlogP:
4.05

Polar Surface Area:
36.86

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5284012

Name:
3-(4-chlorophenyl)-5-(4-fluorophenyl)-N-phenyl-4,5
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Mol. Formula:
C22H17ClFN3S

M.W.:
409.92

Type:
---

AlogP:
6.03

Polar Surface Area:
27.63

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5283319

Name:
3-(4-chlorophenyl)-5-(4-fluorophenyl)-N-methyl-4,5
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Mol. Formula:
C17H15ClFN3S

M.W.:
347.85

Type:
---

AlogP:
4.13

Polar Surface Area:
27.63

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5283202

Name:
[2,2,6,6-tetramethyl-4-(3-{[methyl(prop-2-yn-1-yl)
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Mol. Formula:
C21H30N3O2

M.W.:
356.49

Type:
---

AlogP:
2.85

Polar Surface Area:
55.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5282135

Name:
5-(4-fluorophenyl)-3-(4-methylphenyl)-N-phenyl-4,5
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Mol. Formula:
C23H20FN3S

M.W.:
389.50

Type:
---

AlogP:
5.68

Polar Surface Area:
27.63

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5281126

Name:
7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy
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Mol. Formula:
C25H24ClN5O

M.W.:
445.95

Type:
---

AlogP:
5.78

Polar Surface Area:
57.76

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5280524

Name:
3-(4-chlorophenyl)-N-ethyl-5-(4-fluorophenyl)-4,5-
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Mol. Formula:
C18H17ClFN3S

M.W.:
361.87

Type:
---

AlogP:
4.52

Polar Surface Area:
27.63

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA5278774

Name:
(E)-4-((2-(6-ethoxy-3-nitropyridin-2-yl)hydrazono)
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Mol. Formula:
C14H14N4O4

M.W.:
302.29

Type:
---

AlogP:
2.54

Polar Surface Area:
109.88

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5278614

Name:
(2Z)-2-(indol-1-ylmethylene)-6-methoxy-benzofuran-
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Mol. Formula:
C18H13NO3

M.W.:
291.31

Type:
---

AlogP:
3.72

Polar Surface Area:
40.46

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS