Compounds

ALA5270200

Name:
3-(4-bromophenyl)-8-(3,4-dimethylbenzenesulfonyl)-1,4,8-triazaspiro[4.5]decShow More⌵

Mol. Formula:
C21H22BrN3O3S

M.W.:
476.40

Type:
---

AlogP:
3.17

Polar Surface Area:
78.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA5270008

Name:
3-(3,4-dimethylphenyl)-8-methanesulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-oShow More⌵

Mol. Formula:
C16H21N3O3S

M.W.:
335.43

Type:
---

AlogP:
0.97

Polar Surface Area:
78.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA5282303

Name:
3-(4-bromophenyl)-8-(thiophene-2-sulfonyl)-1,4,8-triazaspiro[4.5]dec-3-en-2Show More⌵

Mol. Formula:
C17H16BrN3O3S2

M.W.:
454.37

Type:
---

AlogP:
2.61

Polar Surface Area:
78.84

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5281716

Name:
ethyl 4-{[2-(4-bromophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-8-yl]sulfoShow More⌵

Mol. Formula:
C22H22BrN3O5S

M.W.:
520.41

Type:
---

AlogP:
2.73

Polar Surface Area:
105.14

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA5280930

Name:
8-methanesulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

Mol. Formula:
C15H19N3O3S

M.W.:
321.40

Type:
---

AlogP:
0.67

Polar Surface Area:
78.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA5279826

Name:
1,4,8-triazaspiro[4.5]decan-2-one

Mol. Formula:
C7H13N3O

M.W.:
155.20

Type:
---

AlogP:
-1.21

Polar Surface Area:
53.16

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.41

DETAILS

ALA5278742

Name:
3-(4-bromophenyl)-8-phenylmethanesulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-Show More⌵

Mol. Formula:
C20H20BrN3O3S

M.W.:
462.37

Type:
---

AlogP:
2.69

Polar Surface Area:
78.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA5273959

Name:
8-methanesulfonyl-1,4,8-triazaspiro[4.5]decan-2-one

Mol. Formula:
C8H15N3O3S

M.W.:
233.29

Type:
---

AlogP:
-1.54

Polar Surface Area:
78.51

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5273945

Name:
3-(4-bromophenyl)-8-(2,4,6-trimethylbenzenesulfonyl)-1,4,8-triazaspiro[4.5]Show More⌵

Mol. Formula:
C22H24BrN3O3S

M.W.:
490.42

Type:
---

AlogP:
3.47

Polar Surface Area:
78.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA5273722

Name:
3-(4-bromophenyl)-8-(4-tert-butylbenzenesulfonyl)-1,4,8-triazaspiro[4.5]decShow More⌵

Mol. Formula:
C23H26BrN3O3S

M.W.:
504.45

Type:
---

AlogP:
3.85

Polar Surface Area:
78.84

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5273685

Name:
8-methyl-1,4,8-triazaspiro[4.5]decan-2-one

Mol. Formula:
C8H15N3O

M.W.:
169.23

Type:
---

AlogP:
-0.87

Polar Surface Area:
44.37

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.50

DETAILS

ALA5272823

Name:
3-(4-tert-butylphenyl)-8-methanesulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-oShow More⌵

Mol. Formula:
C18H25N3O3S

M.W.:
363.48

Type:
---

AlogP:
1.65

Polar Surface Area:
78.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA5285754

Name:
3-(4-bromophenyl)-8-methanesulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one

Mol. Formula:
C14H16BrN3O3S

M.W.:
386.27

Type:
---

AlogP:
1.12

Polar Surface Area:
78.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5284785

Name:
8-(benzenesulfonyl)-3-(4-bromophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

Mol. Formula:
C19H18BrN3O3S

M.W.:
448.34

Type:
---

AlogP:
2.55

Polar Surface Area:
78.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA5283398

Name:
2-(3-((6-(cyclohexylmethoxy)-9H-purin-2-yl)amino)phenyl)-N-(3-(dimethylaminShow More⌵

Mol. Formula:
C25H35N7O2

M.W.:
465.60

Type:
---

AlogP:
3.67

Polar Surface Area:
108.06

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA5291040

Name:
8-benzoyl-3-(4-bromophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

Mol. Formula:
C20H18BrN3O2

M.W.:
412.29

Type:
---

AlogP:
3.00

Polar Surface Area:
61.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA5290689

Name:
8-(benzenesulfonyl)-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

Mol. Formula:
C19H18FN3O3S

M.W.:
387.44

Type:
---

AlogP:
1.93

Polar Surface Area:
78.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA5290617

Name:
8-(benzenesulfonyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

Mol. Formula:
C19H18ClN3O3S

M.W.:
403.89

Type:
---

AlogP:
2.44

Polar Surface Area:
78.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4796754

Name:
2-(4-(6-ethynyl-9H-purin-2-ylamino)phenyl)-N,N-dimethylacetamide

Mol. Formula:
C17H16N6O

M.W.:
320.36

2 activity values

2 unique targets

Type:
Unknown

AlogP:
1.71

Polar Surface Area:
86.80

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4796125

Name:
3-(6-ethynyl-9H-purin-2-ylamino)-N-methylbenzamide

Mol. Formula:
C15H12N6O

M.W.:
292.30

2 activity values

2 unique targets

Type:
Unknown

AlogP:
1.44

Polar Surface Area:
95.59

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS