Compounds

Type:
Unknown

AlogP:
1.50

Polar Surface Area:
126.72

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4877240

Name:
(S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((4-fl
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Mol. Formula:
C24H19F4N3O2

M.W.:
457.43

Type:
Unknown

AlogP:
5.24

Polar Surface Area:
76.36

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4876629

Name:
(S)-3-(3-Cyano-1H-pyrrol-1-yl)-N-(4-cyano-3-(trifl
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Mol. Formula:
C17H13F3N4O2

M.W.:
362.31

4 activity values

Type:
Unknown

AlogP:
2.64

Polar Surface Area:
101.84

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA4875270

Name:
(S)-N-(3-Chloro-4-cyanophenyl)-2-hydroxy-3-(1H-imi
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Mol. Formula:
C14H13ClN4O2

M.W.:
304.74

Type:
Unknown

AlogP:
1.80

Polar Surface Area:
90.94

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA4871808

Name:
N-(4-Cyano-3-(trifluoromethyl)phenyl)-4-(4-cyanoph
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Mol. Formula:
C20H16F3N3O2

M.W.:
387.36

2 activity values

Type:
Unknown

AlogP:
3.77

Polar Surface Area:
96.91

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4870613

Name:
(S)-3-(5-Bromo-1H-imidazol-1-yl)-N-(4-cyano-3-(tri
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Mol. Formula:
C15H12BrF3N4O2

M.W.:
417.19

Type:
Unknown

AlogP:
2.93

Polar Surface Area:
90.94

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4869945

Name:
(S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-hydrox
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Mol. Formula:
C22H18F3N3O2

M.W.:
413.40

Type:
Unknown

AlogP:
4.44

Polar Surface Area:
78.05

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4857366

Name:
(S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-hydrox
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Mol. Formula:
C14H12F3N5O2

M.W.:
339.28

4 activity values

Type:
Unknown

AlogP:
1.56

Polar Surface Area:
103.83

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA1086364

Name:
4-[3-(4-Methylphenyl)-5,5-diethyl-4-oxo-2-thioxoim
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Mol. Formula:
C22H20F3N3OS

M.W.:
431.48

Type:
Small molecule

AlogP:
5.58

Polar Surface Area:
47.34

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA1086363

Name:
4-[3-(4-Methylphenyl)-5-ethyl-5-methyl-4-oxo-2-thi
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Mol. Formula:
C21H18F3N3OS

M.W.:
417.46

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
47.34

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1085704

Name:
4-[3-(4-Methylphenyl)-4-ethyl-4-methyl-5-oxo-2-thi
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Mol. Formula:
C21H18F3N3OS

M.W.:
417.46

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
47.34

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1086362

Name:
4-[3-(4-Methylphenyl)-4,4-diethyl-5-oxo-2-thioxoim
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Mol. Formula:
C22H20F3N3OS

M.W.:
431.48

Type:
Small molecule

AlogP:
5.58

Polar Surface Area:
47.34

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA1086578

Name:
4-[3-(4-Methylphenyl)-5-oxo-4-propyl-2-thioxoimida
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Mol. Formula:
C21H18F3N3OS

M.W.:
417.46

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
47.34

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1086121

Name:
4-[3-(4-Methylphenyl)-4-ethyl-5-oxo-2-thioxoimidaz
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Mol. Formula:
C20H16F3N3OS

M.W.:
403.43

Type:
Small molecule

AlogP:
4.80

Polar Surface Area:
47.34

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1086120

Name:
4-[3-(4-Methylphenyl)-4-methyl-5-oxo-2-thioxoimida
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Mol. Formula:
C19H14F3N3OS

M.W.:
389.40

Type:
Small molecule

AlogP:
4.41

Polar Surface Area:
47.34

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1086119

Name:
4-[3-(4-Methylphenyl)-5-oxo-2-thioxoimidazolidin-1
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Mol. Formula:
C18H12F3N3OS

M.W.:
375.38

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
47.34

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1082406

Name:
4-(5-(2-fluoro-4-hydroxyphenyl)-8-oxo-6-thioxo-5,7
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Mol. Formula:
C20H13F4N3O2S

M.W.:
435.40

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
67.57

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA1082405

Name:
N-Methyl-4-[7-(4-cyano-3-trifluoromethylphenyl)-8-
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Mol. Formula:
C22H17F3N4O2S

M.W.:
458.47

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
76.44

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1084516

Name:
4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy
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Cas Number:
915087-16-0

Mol. Formula:
C21H17F3N4O2S

M.W.:
446.45

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
76.44

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1084157

Name:
4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy
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Cas Number:
915087-15-9

Mol. Formula:
C21H16F3N3O3S

M.W.:
447.44