Compounds

Type:
Small molecule

AlogP:
1.62

Polar Surface Area:
100.60

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3585842

Name:
4-(2-(Benzo[d][1,3]dioxol-5-yl)-1,2-dihydro-4-oxoquinazolin-3(4H)-yl)butaneShow More⌵

Mol. Formula:
C19H20N4O4

M.W.:
368.39

Type:
Small molecule

AlogP:
1.75

Polar Surface Area:
105.92

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3585841

Name:
4-(1,2-Dihydro-4-oxo-2-phenylquinazolin-3(4H)-yl)-butanehydrazide

Mol. Formula:
C18H20N4O2

M.W.:
324.38

Type:
Small molecule

AlogP:
2.02

Polar Surface Area:
87.46

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3585840

Name:
3-(2-(4-Chlorophenyl)-1,2-dihydro-4-oxoquinazolin-3(4H)-yl)propanehydrazide

Mol. Formula:
C17H17ClN4O2

M.W.:
344.80

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
87.46

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3585839

Name:
3-(2-(Benzo[d][1,3]dioxol-5-yl)-1,2-dihydro-4-oxoquinazolin-3(4H)-yl)propanShow More⌵

Mol. Formula:
C18H18N4O4

M.W.:
354.37

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
105.92

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3585838

Name:
3-(1,2-Dihydro-4-oxo-2-phenylquinazolin-3(4H)-yl)propanehydrazide

Mol. Formula:
C17H18N4O2

M.W.:
310.36

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
87.46

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3585837

Name:
methyl 6-(2-(benzylideneamino)benzamido)hexanoate

Mol. Formula:
C21H24N2O3

M.W.:
352.43

Type:
Small molecule

AlogP:
3.90

Polar Surface Area:
67.76

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3585836

Name:
Methyl 6-(2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3(4H)-yl)hexanoate

Mol. Formula:
C21H23ClN2O3

M.W.:
386.88

Type:
Small molecule

AlogP:
4.64

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3585835

Name:
Methyl 6-(2-(benzo[d][1,3]dioxol-5-yl)-1,2-dihydro-4-oxoquinazolin-3(4H)-ylShow More⌵

Mol. Formula:
C22H24N2O5

M.W.:
396.44

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
77.10

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3585834

Name:
Methyl 4-(2-(furan-2-yl)-4-oxo-1,2-dihydroquinazolin-3(4H)-yl)butanoate

Mol. Formula:
C17H18N2O4

M.W.:
314.34

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
71.78

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA3585833

Name:
Methyl 4-(2-(benzo[d][1,3]dioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3(4H)-ylShow More⌵

Mol. Formula:
C20H20N2O5

M.W.:
368.39

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
77.10

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3577036

Name:
(S)-dimethyl 2-(2-(2-acetamidophenyl)-2-oxoacetamido)succinate

Mol. Formula:
C16H18N2O7

M.W.:
350.33

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.05

Polar Surface Area:
127.87

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3577035

Name:
(S)-methyl 2-(2-(2-acetamidophenyl)-2-oxoacetamido)-4-methylpentanoate

Mol. Formula:
C17H22N2O5

M.W.:
334.37

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
101.57

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3577034

Name:
Ethyl 4-(2-(2-acetamidophenyl)-2-oxoacetamido)benzoate

Mol. Formula:
C19H18N2O5

M.W.:
354.36

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
101.57

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3350682

Name:
Methyl-(1-methyl-2-phenyl-ethyl)-penta-2,3-dienyl-amine oxalic acid

Mol. Formula:
C15H21N

M.W.:
215.34

2 activity values

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3350232

Name:
Methyl-(1-methyl-2-phenyl-ethyl)-penta-2,3-dienyl-amine oxalic acid

Mol. Formula:
C15H21N

M.W.:
215.34

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2448178

Name:
Methyl-penta-2,3-dienyl-phenethyl-amine oxalic acid

Mol. Formula:
C14H19N

M.W.:
201.31

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2115363

Name:
Methyl-penta-2,3-dienyl-(5,6,7,8-tetrahydro-naphthalen-1-yl)-amine oxalic aShow More⌵

Mol. Formula:
C16H21N

M.W.:
227.35

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2114432

Name:
Methyl-penta-2,3-dienyl-(5,6,7,8-tetrahydro-naphthalen-1-yl)-amine oxalic aShow More⌵

Mol. Formula:
C16H21N

M.W.:
227.35

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2093106

Name:
Methyl-penta-2,3-dienyl-(1-phenyl-ethyl)-amine oxalic acid

Mol. Formula:
C14H19N

M.W.:
201.31