Compounds

Type:
Small molecule

AlogP:
0.50

Polar Surface Area:
133.57

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA190736

Name:
(2R,3R,4R,5R)-5-(Benzylamino-methyl)-pyrrolidine-2,3,4-triol

Mol. Formula:
C12H18N2O3

M.W.:
238.29

2 activity values

Type:
Small molecule

AlogP:
-1.21

Polar Surface Area:
84.75

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA190634

Name:
(2R,3R,4S)-2-((R)-Indan-1-ylaminomethyl)-pyrrolidine-3,4-diol

Mol. Formula:
C14H20N2O2

M.W.:
248.33

2 activity values

Type:
Small molecule

AlogP:
-0.04

Polar Surface Area:
64.52

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA193028

Name:
3-Bromo-N-{2-[((2R,3R,4S)-3,4-dihydroxy-pyrrolidin-2-ylmethyl)-amino]-2-pheShow More⌵

Mol. Formula:
C20H24BrN3O3

M.W.:
434.33

Type:
Small molecule

AlogP:
1.20

Polar Surface Area:
93.62

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA191340

Name:
3-Bromo-benzoic acid 2-[((2R,3R,4S)-3,4-dihydroxy-pyrrolidin-2-ylmethyl)-amShow More⌵

Mol. Formula:
C20H23BrN2O4

M.W.:
435.32

19 activity values

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
90.82

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA191531

Name:
2-Fluoro-benzoic acid 2-[((2R,3R,4S)-3,4-dihydroxy-pyrrolidin-2-ylmethyl)-aShow More⌵

Mol. Formula:
C20H23FN2O4

M.W.:
374.41

Type:
Small molecule

AlogP:
1.01

Polar Surface Area:
90.82

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA363665

Name:
(2R,3R,4S)-2-[((R)-2-Benzyloxy-1-phenyl-ethylamino)-methyl]-pyrrolidine-3,4Show More⌵

Mol. Formula:
C20H26N2O3

M.W.:
342.44

4 activity values

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
73.75

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA363475

Name:
(2R,3R,4S)-2-(Benzylamino-methyl)-pyrrolidine-3,4-diol

Mol. Formula:
C12H18N2O2

M.W.:
222.29

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
-0.53

Polar Surface Area:
64.52

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA435112

Name:
4-Bromo-benzoic acid 2-[((2R,3R,4S)-3,4-dihydroxy-pyrrolidin-2-ylmethyl)-amShow More⌵

Mol. Formula:
C20H23BrN2O4

M.W.:
435.32

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
90.82

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA190311

Name:
4-Fluoro-benzoic acid 2-[((2R,3R,4S)-3,4-dihydroxy-pyrrolidin-2-ylmethyl)-aShow More⌵

Mol. Formula:
C20H23FN2O4

M.W.:
374.41

Type:
Small molecule

AlogP:
1.01

Polar Surface Area:
90.82

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA190418

Name:
(2R,3R,4S)-2-{[(R)-2-(3-Fluoro-benzyloxy)-1-phenyl-ethylamino]-methyl}-pyrrShow More⌵

Mol. Formula:
C20H25FN2O3

M.W.:
360.43

Type:
Small molecule

AlogP:
1.37

Polar Surface Area:
73.75

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA425364

Name:
(2R,3S,4R,5R)-2-Hydroxymethyl-5-[((R)-2-hydroxy-1-phenyl-ethylamino)-methylShow More⌵

Mol. Formula:
C14H22N2O4

M.W.:
282.34

6 activity values

Type:
Small molecule

AlogP:
-1.64

Polar Surface Area:
104.98

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA361899

Name:
(2R,3R,4S)-2-[((R)-Phenyl-1-(S)-2-hydroxy-2-phenyl-ethylamino)-methyl]-pyrrShow More⌵

Mol. Formula:
C19H24N2O3

M.W.:
328.41

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.74

Polar Surface Area:
84.75

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA189366

Name:
(2R,3R,4S)-2-[((S)-2-Hydroxy-1-phenyl-ethylamino)-methyl]-pyrrolidine-3,4-dShow More⌵

Mol. Formula:
C13H20N2O3

M.W.:
252.31

15 activity values

5 unique targets

Type:
Small molecule

AlogP:
-1.00

Polar Surface Area:
84.75

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA425723

Name:
(2R,3R,4S)-2-[((R)-2-Hydroxy-1-phenyl-ethylamino)-methyl]-pyrrolidine-3,4-dShow More⌵

Mol. Formula:
C13H20N2O3

M.W.:
252.31

38 activity values

6 unique targets

Type:
Small molecule

AlogP:
-1.00

Polar Surface Area:
84.75

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA188601

Name:
(2R,3R,4S)-2-[((R)-2-Methoxy-1-phenyl-ethylamino)-methyl]-pyrrolidine-3,4-dShow More⌵

Mol. Formula:
C14H22N2O3

M.W.:
266.34

2 activity values