Compounds

Type:
Unknown

AlogP:
2.79

Polar Surface Area:
86.18

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4525423

Name:
2-{[(3R,5R)-1-(2-Hydroxyethyl)-5-phenylpiperidin-3
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Mol. Formula:
C20H25N5O2

M.W.:
367.45

Type:
Unknown

AlogP:
1.52

Polar Surface Area:
86.18

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4541223

Name:
3-Methyl-2-{[(1R,3s,5S)-9-azabicyclo[3.3.1]nonan-3
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Mol. Formula:
C15H21N5O

M.W.:
287.37

Type:
Unknown

AlogP:
1.35

Polar Surface Area:
74.74

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4556786

Name:
(1R,3r,5S)-tert-butyl 3-(3-methyl-4-oxo-4,5-dihydr
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Mol. Formula:
C20H29N5O3

M.W.:
387.48

Type:
Unknown

AlogP:
2.99

Polar Surface Area:
92.25

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4539318

Name:
3-Methyl-2-{[(3R,5R)-5-phenyl-1-(prop-2-en-1-yl)-p
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Mol. Formula:
C21H25N5O

M.W.:
363.47

Type:
Unknown

AlogP:
2.72

Polar Surface Area:
65.95

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4537244

Name:
3-(But-3-en-1-yl)-2-{[(3R,5R)-1-methyl-5-phenylpip
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Mol. Formula:
C22H27N5O

M.W.:
377.49

Type:
Unknown

AlogP:
3.20

Polar Surface Area:
65.95

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4528565

Name:
3-Methyl-2-{[(3R,5R)-5-phenyl-1-(2-phenylethyl)-pi
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Mol. Formula:
C26H29N5O

M.W.:
427.55

Type:
Unknown

AlogP:
3.77

Polar Surface Area:
65.95

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4527339

Name:
2-{[(3R,5R)-5-[4-chloro-3-(trifluoromethyl)phenyl]
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Mol. Formula:
C20H21ClF3N5O

M.W.:
439.87

Type:
Unknown

AlogP:
3.83

Polar Surface Area:
65.95

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4475074

Name:
1-{1-[(2R)-3-Hydroxy-2-methylpropyl]-1H-indol-3-yl
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Mol. Formula:
C14H17NO2

M.W.:
231.29

Type:
Unknown

AlogP:
2.47

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4545594

Name:
2-{[(3R,5R)-5-(3-bromophenyl)-1-methylpiperidin-3-
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Mol. Formula:
C19H22BrN5O

M.W.:
416.32

Type:
Unknown

AlogP:
2.92

Polar Surface Area:
65.95

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4544739

Name:
3-Methyl-2-[(cis-1-methyl-6-phenylazepan-4-yl)amin
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Mol. Formula:
C20H25N5O

M.W.:
351.45

Type:
Unknown

AlogP:
2.55

Polar Surface Area:
65.95

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4543497

Name:
3-Methyl-2-{[(3R,5R)-1-methyl-5-(4-phenoxyphenyl)-
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Mol. Formula:
C25H27N5O2

M.W.:
429.52

Type:
Unknown

AlogP:
3.95

Polar Surface Area:
75.18

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4088595

Name:
6-((1S,2S)-1-(dimethylamino)-1-(4-(phenylsulfonyl)
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Mol. Formula:
C22H27N5O4S

M.W.:
457.56

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
106.30

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4590729

Name:
5-chloro-2-(4-nitrophenyl)isothiazol-3(2H)-one

Cas Number:
748777-47-1

Mol. Formula:
C9H5ClN2O3S

M.W.:
256.67

Type:
Unknown

AlogP:
2.46

Polar Surface Area:
65.14

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4584442

Name:
3-Methyl-2-{[(3S,5S)-1-methyl-5-phenylpiperidin-3-
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Mol. Formula:
C19H23N5O

M.W.:
337.43

Type:
Unknown

AlogP:
2.16

Polar Surface Area:
65.95

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4581184

Name:
2-((3S,5S)-5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)
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Mol. Formula:
C21H25N5O3

M.W.:
395.46

52 activity values

2 unique targets

Type:
Unknown

AlogP:
1.93

Polar Surface Area:
84.41

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4579627

Name:
3-Ethyl-2-{[(3R,5R)-1-methyl-5-phenylpiperidin-3-y
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Mol. Formula:
C20H25N5O

M.W.:
351.45

Type:
Unknown

AlogP:
2.64

Polar Surface Area:
65.95

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4570969

Name:
(1S,2S)-N1,N1-dimethyl-N2-(3-methyl-[1,2,4]triazol
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Cas Number:
2079885-05-3

Mol. Formula:
C21H24N6

M.W.:
360.47

94 activity values

45 unique targets

Type:
Unknown

AlogP:
3.69

Polar Surface Area:
58.35

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4570924

Name:
2-{[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-
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Mol. Formula:
C19H23N5O2

M.W.:
353.43

Type:
Unknown

AlogP:
1.87

Polar Surface Area:
86.18

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4565832

Name:
3-Methyl-2-{[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.
Show More⌵

Mol. Formula:
C16H23N5O

M.W.:
301.39