Compounds

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
33.73

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4544587

Name:
N-(3-(4-(((2-Aminoethyl)(methyl)amino)methyl)-1H-p
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Mol. Formula:
C17H24N4O

M.W.:
300.41

27 activity values

8 unique targets

Type:
Unknown

AlogP:
2.42

Polar Surface Area:
74.15

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA5197421

Name:
(2S,5S)-2-amino-6-((2R,3R,4R,5R)-3,4-diacetoxy-5-(
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Mol. Formula:
C28H35N9O8

M.W.:
625.64

Type:
---

AlogP:
0.52

Polar Surface Area:
259.75

HBA:
13

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA5094315

Name:
(S)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)
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Mol. Formula:
C21H16BrFN2O3

M.W.:
443.27

Type:
Unknown

AlogP:
4.67

Polar Surface Area:
62.55

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5093469

Name:
(5R)-4-(5-bromofuran-2-carbonyl)-5-(3,5-dimethylph
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Mol. Formula:
C23H21BrN2O3

M.W.:
453.34

Type:
Unknown

AlogP:
5.15

Polar Surface Area:
62.55

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5089738

Name:
4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-m
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Mol. Formula:
C21H16BrFN2O3

M.W.:
443.27

Type:
Unknown

AlogP:
4.67

Polar Surface Area:
62.55

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5085334

Name:
4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphe
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Mol. Formula:
C23H21BrN2O2S

M.W.:
469.40

Type:
Unknown

AlogP:
5.62

Polar Surface Area:
49.41

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3957029

Name:
2-(4-([1,1'-Biphenyl]-4-ylmethoxy)piperidin-1-yl)-
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Mol. Formula:
C21H28N2O

M.W.:
324.47

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
24.50

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3956007

Name:
2-(4-((4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzyl)oxy)
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Mol. Formula:
C20H30N4O

M.W.:
342.49

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
42.32

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3939593

Name:
2-(4-((4-Cyclohexylbenzyl)oxy)piperidin-1-yl)-N-me
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Mol. Formula:
C21H34N2O

M.W.:
330.52

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
24.50

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3930600

Name:
N-Methyl-2-(4-((4-(2,2,2-trifluoroethoxy)benzyl)ox
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Mol. Formula:
C17H25F3N2O2

M.W.:
346.39

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
33.73

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3929454

Name:
N-Methyl-2-(4-((4-(trifluoromethoxy)benzyl)oxy)pip
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Mol. Formula:
C16H23F3N2O2

M.W.:
332.37

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
33.73

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3911620

Name:
N-Methyl-2-(4-((4-(tert-pentyl)benzyl)oxy)piperidi
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Mol. Formula:
C20H34N2O

M.W.:
318.51

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
24.50

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3902609

Name:
2-(4-((4-Isobutylbenzyl)oxy)piperidin-1-yl)-N-meth
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Mol. Formula:
C19H32N2O

M.W.:
304.48

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
24.50

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3781043

Name:
N-methyl-1-(3-(piperidin-1-yl)phenyl)methanamine

Cas Number:
859850-65-0

Mol. Formula:
C13H20N2

M.W.:
204.32

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
15.27

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.81

DETAILS

ALA3781603

Name:
1-(3-(furan-2-yl)phenyl)-N-methylmethanamine

Cas Number:
857284-27-6

Mol. Formula:
C12H13NO

M.W.:
187.24

Type:
Small molecule

AlogP:
2.67

Polar Surface Area:
25.17

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.80

DETAILS

ALA3781682

Name:
N-methyl-1-(3-(2-methylthiazol-4-yl)phenyl)methana
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Cas Number:
852180-43-9

Mol. Formula:
C12H14N2S

M.W.:
218.32

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
24.92

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.86

DETAILS

ALA3781561

Name:
4-methyl-5-(3-(trifluoromethyl)-1H-pyrazol-1-yl)th
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Cas Number:
1006348-68-0

Mol. Formula:
C8H7F3N4S

M.W.:
248.23