Compounds

Type:
Small molecule

AlogP:
4.98

Polar Surface Area:
82.57

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2392684

Name:
methyl 3-methoxy-2-(2-((2-(phenylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidShow More⌵

Mol. Formula:
C25H25N3O4

M.W.:
431.49

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
82.57

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2392680

Name:
methyl 3-methoxy-2-(2-((2-(phenylamino)-5,6,7,8-tetrahydroquinazolin-4-yloxShow More⌵

Mol. Formula:
C26H27N3O4

M.W.:
445.52

Type:
Small molecule

AlogP:
4.84

Polar Surface Area:
82.57

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2392679

Name:
methyl 2-(2-((5-butyl-6-methyl-2-(phenylamino)pyrimidin-4-yloxy)methyl)phenShow More⌵

Mol. Formula:
C27H31N3O4

M.W.:
461.56

7 activity values

Type:
Small molecule

AlogP:
5.61

Polar Surface Area:
82.57

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

Fluacrypyrim

Name:
Fluacrypyrim

Mol. Formula:
C20H21F3N2O5

M.W.:
426.39

57 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
79.77

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2392670

Name:
methyl 3-methoxy-2-(2-((2-(piperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yShow More⌵

Mol. Formula:
C22H24F3N3O4

M.W.:
451.45

Type:
Small molecule

AlogP:
4.23

Polar Surface Area:
73.78

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2392669

Name:
methyl 2-(2-((2-(cyclopropylamino)-6-(trifluoromethyl)pyrimidin-4-yloxy)metShow More⌵

Mol. Formula:
C20H20F3N3O4

M.W.:
423.39

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
82.57

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2392668

Name:
methyl 2-(2-((2-(isopropylamino)-6-(trifluoromethyl)pyrimidin-4-yloxy)methyShow More⌵

Mol. Formula:
C20H22F3N3O4

M.W.:
425.41

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
82.57

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2392667

Name:
methyl 2-(2-((2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yloxy)methyl)Show More⌵

Mol. Formula:
C21H24F3N3O4

M.W.:
439.43

Type:
Small molecule

AlogP:
4.08

Polar Surface Area:
73.78

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA2392666

Name:
methyl 2-(2-((2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yloxy)methylShow More⌵

Mol. Formula:
C19H20F3N3O4

M.W.:
411.38

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
73.78

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2392665

Name:
methyl 2-(2-((2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yloxy)methyl)phShow More⌵

Mol. Formula:
C19H20F3N3O4

M.W.:
411.38

Type:
Small molecule

AlogP:
3.67

Polar Surface Area:
82.57

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2392664

Name:
methyl 3-methoxy-2-(2-((2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yloxShow More⌵

Mol. Formula:
C18H18F3N3O4

M.W.:
397.35

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
82.57

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2392659

Name:
(E)-methyl 2-(2-((2-(2,4-dichlorophenylamino)-6-(trifluoromethyl)pyrimidin-Show More⌵

Mol. Formula:
C23H18Cl2F3N3O4

M.W.:
528.31

9 activity values

Type:
Small molecule

AlogP:
6.29

Polar Surface Area:
82.57

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA2392567

Name:
(E)-methyl 2-(2-((2-(4-chlorophenylamino)-6-(trifluoromethyl)pyrimidin-4-ylShow More⌵

Mol. Formula:
C23H19ClF3N3O4

M.W.:
493.87

7 activity values

Type:
Small molecule

AlogP:
5.63

Polar Surface Area:
82.57

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2287734

Name:
3-mesityl-4-pentanoyl-1-oxaspiro[4.4]non-3-en-2-one

Mol. Formula:
C22H28O3

M.W.:
340.46

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2287733

Name:
4-butyryl-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one

Mol. Formula:
C21H26O3

M.W.:
326.44

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2287732

Name:
3-mesityl-4-propionyl-1-oxaspiro[4.4]non-3-en-2-one

Mol. Formula:
C20H24O3

M.W.:
312.41

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2287731

Name:
4-but-2-enoyl-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one

Mol. Formula:
C21H24O3

M.W.:
324.42

Type:
Small molecule

AlogP:
4.38

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2287729

Name:
4-(2,2-dimethylbutanoyl)-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one

Mol. Formula:
C23H30O3

M.W.:
354.49

Type:
Small molecule

AlogP:
5.24

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2287722

Name:
3-mesityl-4-(4-methylbenzoyl)-1-oxaspiro[4.4]non-3-en-2-one

Mol. Formula:
C25H26O3

M.W.:
374.48