Compounds

ALA5271124

Name:
1-(4-((3-hydroxybenzyl)(methyl)amino)butyl)-5-methoxy-1H-indole-3-carbaldehShow More⌵

Mol. Formula:
C22H26N2O3

M.W.:
366.46

Type:
---

AlogP:
4.08

Polar Surface Area:
54.70

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA5269935

Name:
(2R,3R,4S,5R,6R)-2-(2-(1H-benzo[d]imidazol-1-yl)ethoxy)-6-(hydroxymethyl)teShow More⌵

Mol. Formula:
C15H20N2O6

M.W.:
324.33

Type:
---

AlogP:
-1.15

Polar Surface Area:
117.20

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA5269371

Name:
1-(3-((3-hydroxybenzyl)(methyl)amino)propyl)-5-methoxy-1H-indole-3-carbaldeShow More⌵

Mol. Formula:
C21H24N2O3

M.W.:
352.43

Type:
---

AlogP:
3.69

Polar Surface Area:
54.70

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5269344

Name:
(4aS,6R,8aS)-3-methoxy-11-(6-(trifluoromethyl)pyridin-3-yl)-4a,5,9,10,11,12Show More⌵

Mol. Formula:
C22H21F3N2O3

M.W.:
418.42

Type:
---

AlogP:
3.84

Polar Surface Area:
54.82

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5269275

Name:
(4aS,6R,8aS)-11-(3-fluoropyridin-2-yl)-3-methoxy-4a,5,9,10,11,12-hexahydro-Show More⌵

Mol. Formula:
C21H21FN2O3

M.W.:
368.41

Type:
---

AlogP:
2.96

Polar Surface Area:
54.82

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5282473

Name:
(2R,3R,4S,5S,6R)-2-(2-(1H-benzo[d]imidazol-1-yl)ethoxy)-6-(hydroxymethyl)teShow More⌵

Mol. Formula:
C15H20N2O6

M.W.:
324.33

Type:
---

AlogP:
-1.15

Polar Surface Area:
117.20

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA5279918

Name:
4-[(E)-[4-[3-(dimethylamino)propoxy]phenyl]methyleneamino]-1,5-dimethyl-2-pShow More⌵

Mol. Formula:
C23H28N4O2

M.W.:
392.50

Type:
---

AlogP:
3.57

Polar Surface Area:
51.76

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5278016

Name:
(2R,3R,4R,5S)-1-(6-(3,4-dihydroxyphenethoxy)hexyl)-2-(hydroxymethyl)piperidShow More⌵

Mol. Formula:
C20H33NO7

M.W.:
399.48

Type:
---

AlogP:
-0.02

Polar Surface Area:
133.85

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA5274801

Name:
(4aS,6R,8aS)-11-(6-isopropoxypyridin-3-yl)-3-methoxy-4a,5,9,10,11,12-hexahyShow More⌵

Mol. Formula:
C24H28N2O4

M.W.:
408.50

Type:
---

AlogP:
3.61

Polar Surface Area:
64.05

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA5287059

Name:
(2R,3R,4S,5S,6R)-2-(2-(3-benzyl-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxyShow More⌵

Mol. Formula:
C22H28N2O6

M.W.:
416.47

Type:
---

AlogP:
0.29

Polar Surface Area:
105.86

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA5287005

Name:
(2R,3R,4S,5R,6R)-2-(2-(3-benzyl-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethoxyShow More⌵

Mol. Formula:
C22H28N2O6

M.W.:
416.47

Type:
---

AlogP:
0.29

Polar Surface Area:
105.86

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA5284112

Name:
5-methyl-2-phenyl-6-(2-(p-tolyl)hydrazineylidene)pyrazolo[1,5-a]pyrimidin-7Show More⌵

Mol. Formula:
C20H17N5O

M.W.:
343.39

Type:
---

AlogP:
4.07

Polar Surface Area:
71.64

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA5291377

Name:
(4aS,6R,8aS)-11-(5-ethoxypyridin-2-yl)-3-methoxy-4a,5,9,10,11,12-hexahydro-Show More⌵

Mol. Formula:
C23H26N2O4

M.W.:
394.47

Type:
---

AlogP:
3.22

Polar Surface Area:
64.05

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA5289814

Name:
(4aS,6R,8aS)-3-methoxy-11-(pyrimidin-2-yl)-4a,5,9,10,11,12-hexahydro-6H-benShow More⌵

Mol. Formula:
C20H21N3O3

M.W.:
351.41

Type:
---

AlogP:
2.22

Polar Surface Area:
67.71

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA5289785

Name:
(4aS,6R,8aS)-3-methoxy-11-(6-methoxypyridin-2-yl)-4a,5,9,10,11,12-hexahydroShow More⌵

Mol. Formula:
C22H24N2O4

M.W.:
380.44

Type:
---

AlogP:
2.83

Polar Surface Area:
64.05

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5219813

Name:
[4-[[(1-cyclopentyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]methyl]-2-Show More⌵

Mol. Formula:
C21H26N6O4

M.W.:
426.48

2 activity values

2 unique targets

Type:
---

AlogP:
2.92

Polar Surface Area:
114.37

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5265865

Name:
(4aS,6R,8aS)-3-methoxy-11-(4-methylpyridin-2-yl)-4a,5,9,10,11,12-hexahydro-Show More⌵

Mol. Formula:
C22H24N2O3

M.W.:
364.44

Type:
---

AlogP:
3.13

Polar Surface Area:
54.82

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5265768

Name:
2-phenyl-6-(2-(p-tolyl)hydrazineylidene)-5-(trifluoromethyl)pyrazolo[1,5-a]Show More⌵

Mol. Formula:
C20H14F3N5O

M.W.:
397.36

Type:
---

AlogP:
4.62

Polar Surface Area:
71.64

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5221005

Name:
[4-[[(1-cyclopentyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]methyl]-2-Show More⌵

Mol. Formula:
C22H28N6O4

M.W.:
440.50

2 activity values

2 unique targets

Type:
---

AlogP:
3.31

Polar Surface Area:
114.37

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5220751

Name:
[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]N-phenylcarbamate

Mol. Formula:
C24H25N3O2

M.W.:
387.48

1 activity values

1 unique targets

Type:
---

AlogP:
4.62

Polar Surface Area:
44.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS