Compounds

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
68.09

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3822863

Name:
5-[4-(methanesulfonyl)phenyl]-1-[1-(5-methylpyridi
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Mol. Formula:
C24H25N5O2S

M.W.:
447.56

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
80.98

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3824187

Name:
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-[4-(
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Mol. Formula:
C24H26N6O2S

M.W.:
462.58

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
93.87

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3822488

Name:
1,1-difluoro-2-methylpropan-2-yl 4-{5-[4-(methanes
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Mol. Formula:
C23H26F2N4O4S

M.W.:
492.55

Type:
Small molecule

AlogP:
4.32

Polar Surface Area:
94.39

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3822762

Name:
2-methylpropyl 4-{5-[4-(methanesulfonyl)phenyl]-1H
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Mol. Formula:
C23H28N4O4S

M.W.:
456.57

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
94.39

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3822759

Name:
tert-butyl 4-{5-[4-(methanesulfonyl)phenyl]-1H-pyr
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Mol. Formula:
C23H28N4O4S

M.W.:
456.57

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
94.39

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3817958

Name:
(S)-1-((3aS,4R,7aR)-2-Benzyl-3-oxo-2,3,3a,4,5,7a-h
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Mol. Formula:
C21H23N3O2

M.W.:
349.43

6 activity values

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
64.41

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3818673

Name:
2-(4-methylphenyl)-1-methyl-4-(2,2,4,6,7-pentameth
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Mol. Formula:
C24H32N2O

M.W.:
364.53

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
15.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3819109

Name:
1-(4-methoxyphenyl)-4-(2,2,4,6,7-pentamethyl-2,3-d
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Mol. Formula:
C25H34N2O2

M.W.:
394.56

Type:
Small molecule

AlogP:
5.05

Polar Surface Area:
24.94

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3798025

Name:
(4-benzhydrylpiperazin-1-yl)(5-(pyridin-3-yl)-1H-p
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Mol. Formula:
C26H25N5O

M.W.:
423.52

12 activity values

9 unique targets

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
65.12

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3800338

Name:
N-(4-butylphenyl)-2-(pyridin-3-yl)cyclopropanecarb
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Cas Number:
1241192-13-1

Mol. Formula:
C19H22N2O

M.W.:
294.40

11 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
41.99

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3794534

Name:
(S)-2-((6-chloropyridin-2-yloxy)methyl)morpholine

Mol. Formula:
C10H13ClN2O2

M.W.:
228.68

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.10

Polar Surface Area:
43.38

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3785612

Name:
3-hydroxy-2,5-dimethylpyridin-4(1H)-one

Cas Number:
174095-92-2

Mol. Formula:
C7H9NO2

M.W.:
139.15

Type:
Small molecule

AlogP:
0.70

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA3787105

Name:
3-Hydroxy-5-methyl-4(1H)-pyridone

Cas Number:
95264-51-0

Mol. Formula:
C6H7NO2

M.W.:
125.13

Type:
Small molecule

AlogP:
0.39

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.53

DETAILS

ALA3785270

Name:
3-hydroxy-1,2,5-trimethylpyridin-4(1H)-one

Mol. Formula:
C8H11NO2

M.W.:
153.18

Type:
Small molecule

AlogP:
0.71

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

ALA3787624

Name:
5-hydroxy-1,2-dimethylpyridin-4(1H)-one

Cas Number:
60403-96-5

Mol. Formula:
C7H9NO2

M.W.:
139.15

8 activity values

Type:
Small molecule

AlogP:
0.40

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA3785296

Name:
3-Hydroxy-1,5-dimethyl-4(1H)-pyridone

Mol. Formula:
C7H9NO2

M.W.:
139.15

Type:
Small molecule

AlogP:
0.40

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA3786166

Name:
4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((2
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Mol. Formula:
C40H55NO5

M.W.:
629.88

27 activity values

8 unique targets

Type:
Small molecule

AlogP:
8.63

Polar Surface Area:
103.70

HBA:
3

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3810301

Name:
5-fluoro-2-(1-(2-fluoro-3-methylbenzyl)-5-(isoxazo
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Mol. Formula:
C18H13F2N5O2

M.W.:
369.33

3 activity values

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
89.86

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3808807

Name:
2-(1-(3-chloro-2-fluorobenzyl)-5-(isoxazol-3-yl)-1
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Mol. Formula:
C17H10ClF2N5O2

M.W.:
389.75

3 activity values