Compounds

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
103.84

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3577319

Name:
5-(4-Chlorophenyl)-6-butylpyrimidine-2,4-diamine

Mol. Formula:
C14H17ClN4

M.W.:
276.77

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
77.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3577318

Name:
5-(4-Chlorophenyl)-6-isopropylpyrimidine-2,4-diamine

Mol. Formula:
C13H15ClN4

M.W.:
262.74

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
77.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3577317

Name:
5-(4-Chlorophenyl)-6-propylpyrimidine-2,4-diamine

Mol. Formula:
C13H15ClN4

M.W.:
262.74

2 unique targets

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
77.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA3577316

Name:
4-Ethyl-5-(4-(trifluoromethyl)phenyl)pyrimidine

Mol. Formula:
C13H11F3N2

M.W.:
252.24

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
25.78

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA3577315

Name:
2-Amino-4-ethyl-5-(4-(trifluoromethyl)phenyl)pyrimidine

Mol. Formula:
C13H12F3N3

M.W.:
267.25

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
51.80

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA3577314

Name:
2-Amino-4-ethyl-5-(4-chlorophenyl)pyrimidine

Mol. Formula:
C12H12ClN3

M.W.:
233.70

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
51.80

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.87

DETAILS

ALA3577313

Name:
2-Amino-6-ethyl-5-(4-chlorophenyl)pyrimidin-4(3H)-one

Mol. Formula:
C12H12ClN3O

M.W.:
249.70

Type:
Small molecule

AlogP:
2.23

Polar Surface Area:
71.77

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2385942

Name:
2-(2-((2-(4-chlorophenoxy)ethyl)amino)ethyl)-1H-benzo[de]isoquinoline-1,3(2Show More⌵

Mol. Formula:
C22H19ClN2O3

M.W.:
394.86

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2385941

Name:
Methyl4-(2-((2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)amino)ethoShow More⌵

Mol. Formula:
C24H22N2O5

M.W.:
418.45

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
84.94

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2385940

Name:
2-(2-((2-(4-(trifluoromethoxy)phenoxy)ethyl)amino)ethyl)-1H-benzo[de]isoquiShow More⌵

Mol. Formula:
C23H19F3N2O4

M.W.:
444.41

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2385939

Name:
2-(2-((2-(benzo[d][1,3]dioxol-5-yloxy)ethyl)amino)ethyl)-1H-benzo[de]isoquiShow More⌵

Mol. Formula:
C23H20N2O5

M.W.:
404.42

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
77.10

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2385089

Name:
2-(2-((2-(3,4-dimethoxyphenoxy)ethyl)amino)ethyl)-1H-benzo[de]isoquinoline-Show More⌵

Mol. Formula:
C24H24N2O5

M.W.:
420.47

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
77.10

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2385938

Name:
2-(2-((3-((4-methoxyphenyl)thio)propyl)amino)ethyl)-1H-benzo[de]isoquinolinShow More⌵

Mol. Formula:
C24H24N2O3S

M.W.:
420.53

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
58.64

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2385937

Name:
2-(2-((3-(3-methoxyphenoxy)propyl)amino)ethyl)-1H-benzo[de]isoquinoline-1,3Show More⌵

Mol. Formula:
C24H24N2O4

M.W.:
404.47

Type:
Small molecule

AlogP:
3.50

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2385936

Name:
2-(2-((3-(4-methoxyphenoxy)propyl)amino)ethyl)-1H-benzo[de]isoquinoline-1,3Show More⌵

Mol. Formula:
C24H24N2O4

M.W.:
404.47

Type:
Small molecule

AlogP:
3.50

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2385935

Name:
2-(2-((2-((4-methoxyphenyl)thio)ethyl)amino)ethyl)-1H-benzo[de]isoquinolineShow More⌵

Mol. Formula:
C23H22N2O3S

M.W.:
406.51

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
58.64

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2385934

Name:
2-(2-((2-(2-methoxyphenoxy)ethyl)amino)ethyl)-1H-benzo[de]isoquinoline-1,3(Show More⌵

Mol. Formula:
C23H22N2O4

M.W.:
390.44

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2385933

Name:
2-(2-((2-(3-methoxyphenoxy)ethyl)amino)ethyl)-1H-benzo[de]isoquinoline-1,3(Show More⌵

Mol. Formula:
C23H22N2O4

M.W.:
390.44

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2385932

Name:
2-(2-((2-(4-methoxyphenoxy)ethyl)amino)ethyl)-1H-benzo[de]isoquinoline-1,3(Show More⌵

Mol. Formula:
C23H22N2O4

M.W.:
390.44