Compounds

Type:
Small molecule

AlogP:
7.21

Polar Surface Area:
203.75

HBA:
9

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
37

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3351094

Name:
4-Methylcarbamoyl-4-[2-(2-tetradecyl-hexadecanoylamino)-3-(3,4,5-trihydroxyShow More⌵

Mol. Formula:
C45H85N3O10

M.W.:
828.19

Type:
Small molecule

AlogP:
7.21

Polar Surface Area:
203.75

HBA:
9

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
37

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3351093

Name:
4-Methylcarbamoyl-4-[2-(2-tetradecyl-hexadecanoylamino)-3-(3,4,5-trihydroxyShow More⌵

Mol. Formula:
C45H85N3O10

M.W.:
828.19

Type:
Small molecule

AlogP:
7.21

Polar Surface Area:
203.75

HBA:
9

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
37

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3351089

Name:
4-Methylcarbamoyl-4-[2-(2-tetradecyl-hexadecanoylamino)-3-(3,4,5-trihydroxyShow More⌵

Mol. Formula:
C45H85N3O10

M.W.:
828.19

Type:
Small molecule

AlogP:
7.21

Polar Surface Area:
203.75

HBA:
9

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
37

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3350417

Name:
4-Methylcarbamoyl-4-[(S)-(R)-2-(2-tetradecyl-hexadecanoylamino)-3-(3,4,5,6-Show More⌵

Mol. Formula:
C44H83N3O11

M.W.:
830.16

Type:
Small molecule

AlogP:
6.14

Polar Surface Area:
223.98

HBA:
10

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
37

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3350416

Name:
4-Methylcarbamoyl-4-[(R)-(S)-2-(2-tetradecyl-hexadecanoylamino)-3-(3,4,5,6-Show More⌵

Mol. Formula:
C44H83N3O11

M.W.:
830.16

Type:
Small molecule

AlogP:
6.14

Polar Surface Area:
223.98

HBA:
10

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
37

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3350410

Name:
4-[(S)-(R)-3-[3,4-Dihydroxy-5-(1-hydroxy-ethyl)-tetrahydro-furan-2-yloxy]-2Show More⌵

Mol. Formula:
C51H99N7O11

M.W.:
986.39

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3350406

Name:
4-[3-[3,4-Dihydroxy-5-(1-hydroxy-ethyl)-tetrahydro-furan-2-yloxy]-2-(2-tetrShow More⌵

Mol. Formula:
C45H84N3NaO10

M.W.:
850.17

Type:
Small molecule

AlogP:
7.21

Polar Surface Area:
203.75

HBA:
9

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
38

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3335534

Name:
(S)-2-((2R,3R,4R,5S,6S)-3,5-bis(benzoyloxy)-2-((2R,3R)-4-(2-(1-(5-((2R,3R)-Show More⌵

Mol. Formula:
C93H109N3O38

M.W.:
1876.88

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3335533

Name:
(R)-2-((2R,3S,4S,5R,6S)-3,5-bis(benzoyloxy)-2-(hydroxymethyl)-6-((2R,3R)-4-Show More⌵

Mol. Formula:
C43H50O19

M.W.:
870.85

Type:
Small molecule

AlogP:
0.96

Polar Surface Area:
269.57

HBA:
18

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3335532

Name:
(R)-2-((2R,3S,4S,5R,6S)-3,5-bis(benzoyloxy)-2-(hydroxymethyl)-6-((2R,3R)-1-Show More⌵

Mol. Formula:
C43H50O19

M.W.:
870.85

Type:
Small molecule

AlogP:
0.96

Polar Surface Area:
269.57

HBA:
18

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3335531

Name:
(R)-2-((2R,3S,4R,5R,6S)-3-(benzoyloxy)-6-((2R,3R)-1,4-diisopropoxy-1,4-dioxShow More⌵

Mol. Formula:
C38H50O18

M.W.:
794.80

Type:
Small molecule

AlogP:
-0.13

Polar Surface Area:
263.50

HBA:
17

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3335530

Name:
(2R)-2-((4-(((2R,3R)-1,4-diisopropoxy-1,4-dioxo-3-(((2S,3S,4R,5S,6S)-3,4,5-Show More⌵

Mol. Formula:
C45H54O19

M.W.:
898.91

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
269.57

HBA:
18

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3335529

Name:
(R)-2-((2S,3R,4S,5S,6R)-3-(benzoyloxy)-2-((2R,3R)-1,4-diisopropoxy-1,4-dioxShow More⌵

Mol. Formula:
C38H50O18

M.W.:
794.80

Type:
Small molecule

AlogP:
-0.13

Polar Surface Area:
263.50

HBA:
17

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3335528

Name:
(R)-2-(((2S,3R,4S,5S,6R)-3,5-bis(benzoyloxy)-2-(((2R,3R)-1,4-dimethoxy-1,4-Show More⌵

Mol. Formula:
C41H46O19

M.W.:
842.80

Type:
Small molecule

AlogP:
0.18

Polar Surface Area:
269.57

HBA:
18

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3335527

Name:
(R)-2-(((2S,3R,4S,5S,6R)-3-(benzoyloxy)-2-(((2R,3R)-1,4-dimethoxy-1,4-dioxoShow More⌵

Mol. Formula:
C34H42O18

M.W.:
738.69

Type:
Small molecule

AlogP:
-1.68

Polar Surface Area:
263.50

HBA:
17

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3215517

Name:
3-[(2S,5R)-3,6-Dioxo-7-(2-tetradecyl-hexadecyl)-5-(3,4,5-trihydroxy-6-hydroShow More⌵

Mol. Formula:
C47H88N2O10S

M.W.:
873.29

Type:
Small molecule

AlogP:
8.29

Polar Surface Area:
186.09

HBA:
10

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
35

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3215516

Name:
(R)-4-Methylcarbamoyl-4-[(S)-2-(2-tetradecyl-hexadecanoylamino)-3-(3,4,5-trShow More⌵

Mol. Formula:
C45H85N3O11

M.W.:
844.18

Type:
Small molecule

AlogP:
6.18

Polar Surface Area:
223.98

HBA:
10

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
38

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3215511

Name:
2-[2-(2-methyltetrahydro-2H-3,4,5pyrantoilmethyl-6-hydroxy-2-hydroxymethyl-Show More⌵

Mol. Formula:
C32H54N2O22

M.W.:
818.78

Type:
Small molecule

AlogP:
-8.56

Polar Surface Area:
393.64

HBA:
21

HBD:
15

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3215473

Name:
[alpha-Neu5Ac-(2,3)-beta-D-Gal-(1,4) (alpha-Fuc-(1,3))-D-Glc]

Mol. Formula:
C32H54N2O22

M.W.:
818.78

4 activity values