Compounds

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
66.76

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4165576

Name:
2-(4-methylcyclohex-3-enyl)propan-2-yl 2-(4-hydroxypiperidin-1-yl)acetate

Mol. Formula:
C17H29NO3

M.W.:
295.42

4 activity values

Type:
Small molecule

AlogP:
2.51

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4159070

Name:
2-(4-methylcyclohex-3-enyl)propan-2-yl 2-(bis(2-hydroxyethyl)amino)acetate

Mol. Formula:
C16H29NO4

M.W.:
299.41

4 activity values

Type:
Small molecule

AlogP:
1.34

Polar Surface Area:
70.00

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3246801

Name:
(2R,3S)-5-(2-hydroxy-3-(4-(2-methoxyphenyl)piperazin-1-yl)propoxy)-1,2,3,4-Show More⌵

Mol. Formula:
C24H32N2O5

M.W.:
428.53

Type:
Small molecule

AlogP:
1.08

Polar Surface Area:
85.63

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3246800

Name:
(2R,3S)-5-(3-(2-(benzyl(tert-butyl)amino)ethylamino)-2-hydroxypropoxy)-1,2,Show More⌵

Mol. Formula:
C26H38N2O4

M.W.:
442.60

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
85.19

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3246795

Name:
(2R,3S)-5-(3-(2-(4-allyl-2-methoxyphenoxy)ethylamino)-2-hydroxypropoxy)-1,2Show More⌵

Mol. Formula:
C25H33NO6

M.W.:
443.54

Type:
Small molecule

AlogP:
1.65

Polar Surface Area:
100.41

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3246792

Name:
(2R,3S)-5-(2-hydroxy-3-(2-methyl-1-phenylpropan-2-ylamino)propoxy)-1,2,3,4-Show More⌵

Mol. Formula:
C23H31NO4

M.W.:
385.50

Type:
Small molecule

AlogP:
1.86

Polar Surface Area:
81.95

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3246790

Name:
(2R,3S)-5-(2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy)-1,2,3,4-teShow More⌵

Mol. Formula:
C21H35NO4

M.W.:
365.51

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
81.95

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3246789

Name:
(2R,3S)-5-(3-(butylamino)-2-hydroxypropoxy)-1,2,3,4-tetrahydronaphthalene-2Show More⌵

Mol. Formula:
C17H27NO4

M.W.:
309.41

Type:
Small molecule

AlogP:
0.64

Polar Surface Area:
81.95

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3244454

Name:
1-(tert-butylamino)-3-((cis)-6,7-dimethoxy-5,6,7,8-tetrahydronaphthalen-1-yShow More⌵

Mol. Formula:
C19H32ClNO4

M.W.:
373.92

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
59.95

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3246767

Name:
1-(tert-butylamino)-3-(5,8-dihydronaphthalen-1-yloxy)propan-2-ol

Mol. Formula:
C17H25NO2

M.W.:
275.39

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
41.49

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA2113337

Name:
N-{2-[3-(2-Cyano-phenoxy)-2-hydroxy-propylamino]-ethyl}-isonicotinamide

Mol. Formula:
C19H23N3O7

M.W.:
405.41

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.84

Polar Surface Area:
83.48

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1794836

Name:
N-{2-[2-(2-Chloro-phenyl)-2-hydroxy-ethylamino]-ethyl}-2-phenyl-acetamide; Show More⌵

Mol. Formula:
C22H25ClN2O6

M.W.:
448.90

Type:
Small molecule

AlogP:
2.32

Polar Surface Area:
61.36

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1744140

Name:
xN-[2-(2-Hydroxy-2-phenyl-ethylamino)-2-methyl-propyl]-2-phenyl-acetamide fShow More⌵

Mol. Formula:
C24H30N2O6

M.W.:
442.51

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
61.36

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1743672

Name:
Cyclohexanecarboxylic acid [2-(2-hydroxy-2-phenyl-ethylamino)-ethyl]-amide Show More⌵

Mol. Formula:
C17H27ClN2O2

M.W.:
326.87

Type:
Small molecule

AlogP:
2.01

Polar Surface Area:
61.36

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1743671

Name:
N-{2-[2-Hydroxy-2-(4-methanesulfonylamino-phenyl)-ethylamino]-ethyl}-isobutShow More⌵

Mol. Formula:
C15H26ClN3O4S

M.W.:
379.91

Type:
Small molecule

AlogP:
0.45

Polar Surface Area:
107.53

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1743670

Name:
N-{2-[2-(2,4-Dichloro-phenyl)-2-hydroxy-ethylamino]-ethyl}-isobutyramide HCShow More⌵

Mol. Formula:
C14H21Cl3N2O2

M.W.:
355.69

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
61.36

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA541129

Name:
6-fluoro-3-(1-(3-(piperidin-1-yl)propyl)piperidin-4-yl)-1H-indole dihydrochShow More⌵

Mol. Formula:
C21H32Cl2FN3

M.W.:
416.41

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
22.27

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA541542

Name:
7-[2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-5,6,7,8-tetrahydro-naphthaleneShow More⌵

Mol. Formula:
C21H25Cl2NO3

M.W.:
410.34