Compounds

Type:
Unknown

AlogP:
3.15

Polar Surface Area:
12.03

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3731835

Name:
(3-p-Tolyloxyphenylamino)-acetic acid [1-pyridin-4-yl-meth-(E)-ylidene]-hydShow More⌵

Mol. Formula:
C21H20N4O2

M.W.:
360.42

3 activity values

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
75.61

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3730425

Name:
N-(2-Morpholin-4-yl-ethyl)-3-{[1-pyridin-4-yl-meth-(E)-ylidene-hydrazinocarShow More⌵

Mol. Formula:
C21H26N6O3

M.W.:
410.48

Type:
Small molecule

AlogP:
0.71

Polar Surface Area:
107.95

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3729453

Name:
3-{[1-Pyridin-4-yl-meth-(E)-ylidene-hydrazinocarbonylmethyl]-amino}-benzamiShow More⌵

Mol. Formula:
C15H15N5O2

M.W.:
297.32

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
0.74

Polar Surface Area:
109.47

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3732113

Name:
4-{[1-(3,5-Dichloropyridin-4-yl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-Show More⌵

Mol. Formula:
C15H13Cl2N5O2

M.W.:
366.21

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
109.47

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3350340

Name:
(S)-1-(4-Bromo-2,5-dimethoxy-benzyl)-propylamine hydrochloride

Mol. Formula:
C12H19BrClNO2

M.W.:
324.65

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
44.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA3350339

Name:
(S)-1-(4-Ethyl-2,5-dimethoxy-benzyl)-propylamine hydrochloride

Mol. Formula:
C14H24ClNO2

M.W.:
273.80

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
44.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3277365

Name:
1-[2-oxo-5-benzimidazolyl]-2-isopropylaminoethanol

Mol. Formula:
C12H15N3O2

M.W.:
233.27

Type:
Small molecule

AlogP:
0.09

Polar Surface Area:
74.05

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3277278

Name:
1-(2-chlorophenoxy)-3-(1-(phenylthio)propan-2-ylamino)propan-2-ol oxalate

Mol. Formula:
C20H24ClNO6S

M.W.:
441.93

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
41.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3277277

Name:
1-phenoxy-3-(2-(phenylthio)propylamino)propan-2-ol oxalate

Mol. Formula:
C20H25NO6S

M.W.:
407.49

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
41.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3277276

Name:
1-phenoxy-3-(3-(phenylthio)butan-2-ylamino)propan-2-ol oxalate

Mol. Formula:
C21H27NO6S

M.W.:
421.52

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
41.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3277275

Name:
1-(2-methyl-1-(phenylsulfinyl)propan-2-ylamino)-3-phenoxypropan-2-ol oxalatShow More⌵

Mol. Formula:
C21H27NO7S

M.W.:
437.51

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
64.55

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3277274

Name:
1-(2-methyl-1-(phenylthio)propan-2-ylamino)-3-phenoxypropan-2-ol oxalate

Mol. Formula:
C21H27NO6S

M.W.:
421.52

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
41.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3277273

Name:
1-phenoxy-3-(1-(phenylthio)propan-2-ylamino)propan-2-ol oxalate

Mol. Formula:
C20H25NO6S

M.W.:
407.49

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
41.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3277272

Name:
1-(3-(isopropylthio)propylamino)-3-phenoxypropan-2-ol oxalate

Mol. Formula:
C17H27NO6S

M.W.:
373.47

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
41.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3277271

Name:
1-(3-(2,2-dimethylbutylthio)propylamino)-3-phenoxypropan-2-ol oxalate

Mol. Formula:
C20H33NO6S

M.W.:
415.55

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
41.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3277270

Name:
1-(2-(benzylthio)ethylamino)-3-(2-chlorophenoxy)propan-2-ol hydrochloride

Mol. Formula:
C18H23Cl2NO2S

M.W.:
388.36

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
41.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3277269

Name:
1-(2-(benzylthio)ethylamino)-3-(o-tolyloxy)propan-2-ol hydrochloride

Mol. Formula:
C19H26ClNO2S

M.W.:
367.94

Type:
Small molecule

AlogP:
3.26

Polar Surface Area:
41.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3277268

Name:
1-(2-(benzylthio)ethylamino)-3-(2-nitrophenoxy)propan-2-ol

Mol. Formula:
C18H22N2O4S

M.W.:
362.45

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
84.63

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3277267

Name:
1-(2-(benzylsulfinyl)ethylamino)-3-phenoxypropan-2-ol oxalate

Mol. Formula:
C20H25NO7S

M.W.:
423.49