Compounds

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4213476

Name:
Periploside X; pregn-5-ene-3beta,17alpha,20-triol-20-O-(2-O-acetyl)-beta-diShow More⌵

Mol. Formula:
C63H102O23

M.W.:
1227.49

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4208544

Name:
Periploside Y

Mol. Formula:
C64H104O24

M.W.:
1257.51

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4204211

Name:
Periploside W; pregn-5-ene-3beta,17alpha,20-triol-20-O-beta-digitalopyranosShow More⌵

Mol. Formula:
C62H102O23

M.W.:
1215.47

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4100712

Name:
2-(Azetidin-1-yl)-4-cyclobutanoxy-6-tetradecylpyrimidin-5-ol

Mol. Formula:
C25H43N3O2

M.W.:
417.64

8 activity values

Type:
Small molecule

AlogP:
6.57

Polar Surface Area:
58.48

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4100636

Name:
2,4-Dicyclobutanoxy-6-methylpyrimidin-5-ol

Mol. Formula:
C13H18N2O3

M.W.:
250.30

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
64.47

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA4093453

Name:
N-(((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)methyl)-3-Show More⌵

Mol. Formula:
C16H24N2O5

M.W.:
324.38

Type:
Small molecule

AlogP:
-1.20

Polar Surface Area:
111.05

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4090461

Name:
4-(Azetidin-1-yl)-2-cyclobutanoxy-6-methylpyrimidin-5-ol

Mol. Formula:
C12H17N3O2

M.W.:
235.29

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
58.48

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4085161

Name:
2,4-Di-(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol

Mol. Formula:
C24H42N4O

M.W.:
402.63

7 activity values

Type:
Small molecule

AlogP:
5.85

Polar Surface Area:
52.49

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4082722

Name:
2-(azetidin-1-yl)-4-cyclobutoxy-6-hexadecylpyrimidin-5-ol

Mol. Formula:
C27H47N3O2

M.W.:
445.69

23 activity values

Type:
Small molecule

AlogP:
7.35

Polar Surface Area:
58.48

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4082633

Name:
4-(Azetidin-1-yl)-2-cyclobutanoxy-6-hexadecylpyrimidin-5-ol

Mol. Formula:
C27H47N3O2

M.W.:
445.69

8 activity values

Type:
Small molecule

AlogP:
7.35

Polar Surface Area:
58.48

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4080867

Name:
2,4-Di-(Azetidin-1-yl)-6-hexadecylpyrimidin-5-ol

Mol. Formula:
C26H46N4O

M.W.:
430.68

7 activity values

Type:
Small molecule

AlogP:
6.63

Polar Surface Area:
52.49

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4077099

Name:
2,4-Dicyclobutanoxy-6-tetradecylpyrimidin-5-ol

Mol. Formula:
C26H44N2O3

M.W.:
432.65

9 activity values

Type:
Small molecule

AlogP:
7.29

Polar Surface Area:
64.47

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4075750

Name:
2,4-Di-(azetidin-1-yl)-6-methylpyrimidin-5-ol

Mol. Formula:
C11H16N4O

M.W.:
220.28

Type:
Small molecule

AlogP:
0.91

Polar Surface Area:
52.49

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4072729

Name:
N-(((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)methyl)-3-Show More⌵

Mol. Formula:
C18H28N2O7

M.W.:
384.43

6 activity values

Type:
Small molecule

AlogP:
-1.18

Polar Surface Area:
129.51

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4067765

Name:
2,4-Dicyclobutanoxy-6-hexadecylpyrimidin-5-ol

Mol. Formula:
C28H48N2O3

M.W.:
460.70

Type:
Small molecule

AlogP:
8.07

Polar Surface Area:
64.47

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4067390

Name:
2-(Azetidin-1-yl)-4-cyclobutanoxy-6-methylpyrimidin-5-ol

Mol. Formula:
C12H17N3O2

M.W.:
235.29

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
58.48

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4062485

Name:
4-(Azetidin-1-yl)-2-cyclobutanoxy-6-tetradecylpyrimidin-5-ol

Mol. Formula:
C25H43N3O2

M.W.:
417.64

8 activity values

Type:
Small molecule

AlogP:
6.57

Polar Surface Area:
58.48

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3403371

Name:
7-(1-benzoylpyrrolidin-3-yl)-3-ethyl-2-(isopropylamino)thieno[3,2-d]pyrimidShow More⌵

Mol. Formula:
C22H26N4O2S

M.W.:
410.54

4 unique targets

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
67.23

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3403370

Name:
3-ethyl-2-(isopropylamino)-7-(1-(3-methylbutanoyl)pyrrolidin-3-yl)thieno[3,Show More⌵

Mol. Formula:
C20H30N4O2S

M.W.:
390.55