Compounds

ALA4249205

Name:
2-(4-(Adamantan-1-yl)-3,3-difluoro-2-hydroxy-4-oxobutyl)isoindoline-1,3-dioShow More⌵

Mol. Formula:
C22H23F2NO4

M.W.:
403.43

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
74.68

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4248377

Name:
3-(benzylamino)-2,2-difluoro-1-(naphthalen-2-yl)octa-4,6-dien-1-one

Mol. Formula:
C25H23F2NO

M.W.:
391.46

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.95

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4247210

Name:
N-(3-Adamantan-1-yl)-2,2-difluoro-3-oxo-1-phenylpropyl)benzenesulfonamide

Mol. Formula:
C25H27F2NO3S

M.W.:
459.56

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.13

Polar Surface Area:
63.24

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4245403

Name:
tert-Butyl-3-(iso-butyl)-2,2-difluoro-3-oxo-1-phenylpropylcarbamate

Mol. Formula:
C18H25F2NO3

M.W.:
341.40

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
55.40

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4244940

Name:
3-(4-Acetylphenyl)-2,2-difluoro-3-hydroxy-1-(pyridin-2-yl)propan-1-one

Mol. Formula:
C16H13F2NO3

M.W.:
305.28

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
67.26

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4244129

Name:
3-(benzylamino)-2,2-difluoro-1-(naphthalen-2-yl)-3-phenylpropan-1-one

Mol. Formula:
C26H21F2NO

M.W.:
401.46

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.19

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4241188

Name:
tert-Butyl-3-(benzo[1,3]dioxol-6-yl)-2,2-difluoro-3-oxo-1-phenylpropyl-carbShow More⌵

Mol. Formula:
C21H21F2NO5

M.W.:
405.40

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
73.86

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4238712

Name:
N-(2,2,-Difluoro-3-(naphthalen-2-yl)-3-oxo-1-phenylpropyl)benzenesulfonamidShow More⌵

Mol. Formula:
C25H19F2NO3S

M.W.:
451.49

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
63.24

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4238315

Name:
3-(benzylamino)-1-(4-chlorophenyl)-2,2-difluoro-3-phenylpropan-1-one

Mol. Formula:
C22H18ClF2NO

M.W.:
385.84

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.69

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3138408

Name:
1-((3R,5R,7S,10S,13S,17S)-3-Hydroxy-7,10,13-trimethyl-hexadecahydro-cyclopeShow More⌵

Mol. Formula:
C22H36O2

M.W.:
332.53

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.84

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2322945

Name:
rac-4,4-difluoro-5-hydroxy-2,2-dimethyldeca-6,8-dien-3-one

Mol. Formula:
C12H18F2O2

M.W.:
232.27

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2322944

Name:
rac-8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one

Mol. Formula:
C14H20F2O2

M.W.:
258.31

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2322943

Name:
rac-1-(4-chlorophenyl)-2,2-difluoro-3-hydroxyoct-4-en-1-one

Mol. Formula:
C14H15ClF2O2

M.W.:
288.72

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.88

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2322942

Name:
rac-3-cyclohexyl-2,2-difluoro-3-hydroxy-1-(naphthalen-2-yl)propan-1-one

Mol. Formula:
C19H20F2O2

M.W.:
318.36

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA2322941

Name:
rac-2,2-difluoro-3-hydroxy-1-(naphthalen-2-yl)octa-4,6-dien-1-one

Mol. Formula:
C18H16F2O2

M.W.:
302.32

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2322940

Name:
rac-2,2-difluoro-3-hydroxy-1-(naphthalen-2-yl)oct-4-en-1-one

Mol. Formula:
C18H18F2O2

M.W.:
304.34

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.38

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2322939

Name:
rac-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)-1-(naphthalen-2-yl)propan-1-Show More⌵

Mol. Formula:
C20H16F2O3

M.W.:
342.34

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2322938

Name:
(+/-)-3-(4-Acetyl-phenyl)-1-adamantan-1-yl-3-hydroxy-propan-1-one

Mol. Formula:
C21H26O3

M.W.:
326.44

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2322937

Name:
rac-3-(4-Acetyl-phenyl)-1-adamantan-1-yl-2,2-difluoro-3-methoxy-propan-1-onShow More⌵

Mol. Formula:
C22H26F2O3

M.W.:
376.44

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.00

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2322936

Name:
2,2-difluoro-1-(naphthalen-2-yl)ethanone

Mol. Formula:
C12H8F2O

M.W.:
206.19

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS