Compounds

ALA3676989

Name:
US8921410, Table 2 Compound 33

Mol. Formula:
C13H15N3O2

M.W.:
245.28

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
49.84

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.76

DETAILS

ALA3676988

Name:
US8921410, Table 2 Compound 32

Mol. Formula:
C11H15N3O2

M.W.:
221.26

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.36

Polar Surface Area:
58.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3676986

Name:
US8921410, Table 2 Compound 30

Mol. Formula:
C13H15N3O2

M.W.:
245.28

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
49.84

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.76

DETAILS

ALA3676985

Name:
US8921410, Table 2 Compound 29

Mol. Formula:
C14H16N2O2

M.W.:
244.29

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.94

Polar Surface Area:
45.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA3676982

Name:
US8921410, Table 2 Compound 25

Mol. Formula:
C13H17BrN2O2

M.W.:
313.20

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.03

Polar Surface Area:
45.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA3676980

Name:
US8921410, Table 2 Compound 20

Mol. Formula:
C12H14Br2N2O2

M.W.:
378.06

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
45.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3676979

Name:
US8921410, Table 2 Compound 19

Mol. Formula:
C16H18N2O3

M.W.:
286.33

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.22

Polar Surface Area:
58.62

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA3676978

Name:
US8921410, Table 2 Compound 18

Mol. Formula:
C18H18F2N2O2

M.W.:
332.35

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
45.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA3676977

Name:
US8921410, Table 2 Compound 17

Mol. Formula:
C12H17N3O2

M.W.:
235.29

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.54

Polar Surface Area:
71.50

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3676976

Name:
US8921410, Table 2 Compound 14

Mol. Formula:
C14H19N3O2

M.W.:
261.32

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
58.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3676975

Name:
US8921410, Table 2 Compound 13

Mol. Formula:
C12H17N3O2

M.W.:
235.29

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.66

Polar Surface Area:
58.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3676974

Name:
US8921410, Table 2 Compound 12

Mol. Formula:
C12H17N3O2

M.W.:
235.29

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.66

Polar Surface Area:
58.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3676971

Name:
US8921410, Table 2 Compound 9

Mol. Formula:
C14H19N3O3

M.W.:
277.32

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.92

Polar Surface Area:
74.58

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3676970

Name:
US8921410, Table 2 Compound 8

Mol. Formula:
C11H14BrN3O2

M.W.:
300.16

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.12

Polar Surface Area:
58.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3676965

Name:
US8921410, Table 1 Compound 39

Mol. Formula:
C13H14N2O2

M.W.:
230.27

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.55

Polar Surface Area:
45.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.72

DETAILS

ALA3676964

Name:
US8921410, Table 1 Compound 37

Mol. Formula:
C10H13N3O2

M.W.:
207.23

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.03

Polar Surface Area:
58.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3676962

Name:
US8921410, Table 1 Compound 33

Mol. Formula:
C11H12Br2N2O2

M.W.:
364.04

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.10

Polar Surface Area:
45.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3676961

Name:
US8921410, Table 1 Compound 30

Mol. Formula:
C17H22N2O2

M.W.:
286.38

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
45.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA3676959

Name:
US8921410, Table 1 Compound 28

Mol. Formula:
C12H15BrN2O2

M.W.:
299.17

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.64

Polar Surface Area:
45.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.86

DETAILS

ALA3676957

Name:
US8921410, Table 1 Compound 26

Mol. Formula:
C12H13F3N2O2

M.W.:
274.24

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
45.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS