Compounds

ALA2288242

Name:
(S)-N-[4-chloro-2-fluoro-5-[(1-methyl-2-propynyl)oxy]phenyl]-3,4,5,6-tetrahShow More⌵

Mol. Formula:
C18H15ClFNO3

M.W.:
347.77

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
46.61

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2287554

Name:
rel-(1S,2R)-2-amino-1-hydroxy-3-phenylpropylphosphonic acid

Mol. Formula:
C9H14NO4P

M.W.:
231.19

17 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.05

Polar Surface Area:
103.78

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2287553

Name:
rel-(1R,2S)-2-amino-1-hydroxy-3-phenylpropylphosphonic acid

Mol. Formula:
C9H14NO4P

M.W.:
231.19

18 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.05

Polar Surface Area:
103.78

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2272055

Name:
4-hydroxy-3-mesityl-1-(methoxymethoxy)-5,5-dimethyl-1H-pyrrol-2(5H)-one

Mol. Formula:
C17H23NO4

M.W.:
305.37

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
59.00

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2272054

Name:
1-(benzyloxy)-4-hydroxy-3-mesityl-5,5-dimethyl-1H-pyrrol-2(5H)-one

Mol. Formula:
C22H25NO3

M.W.:
351.45

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2272053

Name:
1-(cyclohexylmethoxy)-4-hydroxy-3-mesityl-5,5-dimethyl-1H-pyrrol-2(5H)-one

Mol. Formula:
C22H31NO3

M.W.:
357.49

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2272052

Name:
1,4-dihydroxy-3-mesityl-5,5-dimethyl-1H-pyrrol-2(5H)-one

Mol. Formula:
C15H19NO3

M.W.:
261.32

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
60.77

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2272051

Name:
4-hydroxy-3-mesityl-5,5-dimethyl-1-(prop-2-ynyloxy)-1H-pyrrol-2(5H)-one

Mol. Formula:
C18H21NO3

M.W.:
299.37

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2272050

Name:
1-(allyloxy)-4-hydroxy-3-mesityl-5,5-dimethyl-1H-pyrrol-2(5H)-one

Mol. Formula:
C18H23NO3

M.W.:
301.39

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2272049

Name:
4-hydroxy-1-isopropoxy-3-mesityl-5,5-dimethyl-1H-pyrrol-2(5H)-one

Mol. Formula:
C18H25NO3

M.W.:
303.40

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA2272048

Name:
4-hydroxy-3-mesityl-5,5-dimethyl-1-propoxy-1H-pyrrol-2(5H)-one

Mol. Formula:
C18H25NO3

M.W.:
303.40

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA2272047

Name:
1-ethoxy-4-hydroxy-3-mesityl-5,5-dimethyl-1H-pyrrol-2(5H)-one

Mol. Formula:
C17H23NO3

M.W.:
289.38

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA2272046

Name:
4-hydroxy-3-mesityl-1-methoxy-5,5-dimethyl-1H-pyrrol-2(5H)-one

Mol. Formula:
C16H21NO3

M.W.:
275.35

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA2272045

Name:
1-(dimethylcarbamoyloxy)-4-mesityl-2,2-dimethyl-5-oxo-2,5-dihydro-1H-pyrrolShow More⌵

Mol. Formula:
C24H34N2O5

M.W.:
430.55

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
76.15

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2272044

Name:
4-mesityl-2,2-dimethyl-1-(methylsulfonyloxy)-5-oxo-2,5-dihydro-1H-pyrrol-3-Show More⌵

Mol. Formula:
C22H31NO6S

M.W.:
437.56

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
89.98

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2272043

Name:
4-mesityl-1-(methoxycarbonyloxy)-2,2-dimethyl-5-oxo-2,5-dihydro-1H-pyrrol-3Show More⌵

Mol. Formula:
C23H31NO6

M.W.:
417.50

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
82.14

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2272042

Name:
4-mesityl-2,2-dimethyl-5-oxo-1H-pyrrole-1,3(2H,5H)-diyl bis(3,3-dimethylbutShow More⌵

Mol. Formula:
C27H39NO5

M.W.:
457.61

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.82

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2272041

Name:
4-mesityl-2,2-dimethyl-5-oxo-1-(pivaloyloxy)-2,5-dihydro-1H-pyrrol-3-yl 3,3Show More⌵

Mol. Formula:
C26H37NO5

M.W.:
443.58

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.43

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2272040

Name:
1-acetoxy-4-mesityl-2,2-dimethyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl 3,3-dimetShow More⌵

Mol. Formula:
C23H31NO5

M.W.:
401.50

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2272039

Name:
1-(ethoxymethoxy)-4-mesityl-2,2-dimethyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl 3Show More⌵

Mol. Formula:
C24H35NO5

M.W.:
417.55

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.85

Polar Surface Area:
65.07

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS