Compounds

Type:
Small molecule

AlogP:
1.29

Polar Surface Area:
185.76

HBA:
11

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA2273080

Name:
(1R,2R,6S,7S,9S,10S,11S,12R,13R,15R)-15-[(carbamoylamino)amino]-2,6,9,11,13Show More⌵

Mol. Formula:
C26H36N4O10

M.W.:
564.59

Type:
Small molecule

AlogP:
-1.16

Polar Surface Area:
228.85

HBA:
11

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA2273078

Name:
(1R,2R,6S,7S,9S,10S,11S,12R,13R,15R)-2,6,9,11,13-pentahydroxy-7,10-dimethylShow More⌵

Mol. Formula:
C31H39N3O9

M.W.:
597.67

5 activity values

Type:
Small molecule

AlogP:
1.29

Polar Surface Area:
185.76

HBA:
11

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA2273074

Name:
4,12-seco-4,12-dihydroryanodin

Mol. Formula:
C25H37NO9

M.W.:
495.57

3 activity values

Type:
Small molecule

AlogP:
0.06

Polar Surface Area:
172.70

HBA:
9

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2273044

Name:
N-Butylryanodine

Mol. Formula:
C29H43NO9

M.W.:
549.66

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
161.84

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1159886

Name:
ryanodine-hemi-succinate

Mol. Formula:
C29H39NO12

M.W.:
593.63

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.23

Polar Surface Area:
216.07

HBA:
11

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA450681

Name:
10-sulfatobastadin 3

Mol. Formula:
C34H29Br4N4NaO11S

M.W.:
1044.30

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA509326

Name:
15,34-O-disulfatobastadin 7

Mol. Formula:
C34H24Br4N4Na2O14S2

M.W.:
1142.31

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA498932

Name:
bastadin 20

Mol. Formula:
C34H28Br4N4O8

M.W.:
940.23

Type:
Small molecule

AlogP:
7.51

Polar Surface Area:
182.30

HBA:
10

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA307068

Name:
10-benzoyloxy-dehydroryanodine

Mol. Formula:
C32H37NO10

M.W.:
595.65

2 activity values

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
178.77

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA307049

Name:
(delta 8)10-hydroxy-dehydroryanodine

Mol. Formula:
C25H33NO9

M.W.:
491.54

3 activity values

Type:
Small molecule

AlogP:
-0.41

Polar Surface Area:
172.70

HBA:
9

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA75239

Name:
10-epi-methoxyamine-Ryanodine

Mol. Formula:
C26H38N2O9

M.W.:
522.60

3 activity values

Type:
Small molecule

AlogP:
-0.03

Polar Surface Area:
173.73

HBA:
10

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA432161

Name:
Ryanodine Derivative

Mol. Formula:
C25H32BNO11

M.W.:
533.34

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA76028

Name:
Ryanodine Derivative

Mol. Formula:
C32H42N2O9

M.W.:
598.69

Type:
Small molecule

AlogP:
1.54

Polar Surface Area:
173.73

HBA:
10

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA76532

Name:
Ryanodine Derivative

Mol. Formula:
C25H36N2O8

M.W.:
492.57

Type:
Small molecule

AlogP:
0.68

Polar Surface Area:
164.50

HBA:
9

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA76843

Name:
Ryanodine Derivative

Mol. Formula:
C26H38N2O8

M.W.:
506.60

Type:
Small molecule

AlogP:
0.86

Polar Surface Area:
153.50

HBA:
9

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA76595

Name:
21-nor-10-deoxy-dehydroryanodine

Mol. Formula:
C24H33NO8

M.W.:
463.53

2 activity values

Type:
Small molecule

AlogP:
0.60

Polar Surface Area:
152.47

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA307828

Name:
10-deoxydehydro-dehydroryanodine

Mol. Formula:
C25H35NO8

M.W.:
477.55

4 unique targets

Type:
Small molecule

AlogP:
0.84

Polar Surface Area:
152.47

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA305888

Name:
Ryanodine Derivative

Mol. Formula:
C25H33NO8

M.W.:
475.54

Type:
Small molecule

AlogP:
0.62

Polar Surface Area:
152.47

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA307508

Name:
Ryanodine Derivative

Mol. Formula:
C27H37NO7

M.W.:
487.59

2 activity values