Compounds

ALA4567944

Name:
3-(4'-((2-butyl-4-methyl-5-((5-methyl-1,3,4-thiadiazol-2-yl)methyl)-6-oxopyShow More⌵

Mol. Formula:
C28H28N6O3S

M.W.:
528.64

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.70

Polar Surface Area:
119.56

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4550608

Name:
3-(4'-((2-butyl-4-isopropyl-5-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-6-oxoShow More⌵

Mol. Formula:
C30H32N6O4

M.W.:
540.62

3 activity values

2 unique targets

Type:
Unknown

AlogP:
5.05

Polar Surface Area:
132.70

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4546192

Name:
3-(4'-((2-butyl-4-methyl-5-((3-methyl-1,2,4-thiadiazol-5-yl)methyl)-6-oxopyShow More⌵

Mol. Formula:
C28H28N6O3S

M.W.:
528.64

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.70

Polar Surface Area:
119.56

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4531087

Name:
3-(4'-((2-butyl-5-((5-isopropyl-1,2,4-oxadiazol-3-yl)methyl)-4-methyl-6-oxoShow More⌵

Mol. Formula:
C30H32N6O4

M.W.:
540.62

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.05

Polar Surface Area:
132.70

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4515944

Name:
3-(4'-((2-butyl-5-((5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl)-4-methyl-6-oxShow More⌵

Mol. Formula:
C31H34N6O4

M.W.:
554.65

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.22

Polar Surface Area:
132.70

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4473384

Name:
3-(4'-((2-butyl-4-isopropyl-5-((5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)meShow More⌵

Mol. Formula:
C36H36N6O5

M.W.:
632.72

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.42

Polar Surface Area:
141.93

HBA:
10

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4469766

Name:
3-(4'-((2-butyl-4-isopropyl-5-((5-methyl-1,3,4-thiadiazol-2-yl)methyl)-6-oxShow More⌵

Mol. Formula:
C30H32N6O3S

M.W.:
556.69

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.52

Polar Surface Area:
119.56

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4463728

Name:
3-(4'-((2-butyl-5-((5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl)methyl)-4-methyShow More⌵

Mol. Formula:
C33H29FN6O4

M.W.:
592.63

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.73

Polar Surface Area:
132.70

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4458838

Name:
3-(4'-((2-butyl-4-isopropyl-5-((5-methyl-1,3,4-oxadiazol-2-yl)methyl)-6-oxoShow More⌵

Mol. Formula:
C30H32N6O4

M.W.:
540.62

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.05

Polar Surface Area:
132.70

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4455238

Name:
3-(4'-((2-butyl-5-((5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl)-4-isopropyl-Show More⌵

Mol. Formula:
C33H38N6O3S

M.W.:
598.77

1 activity values

1 unique targets

Type:
Unknown

AlogP:
6.51

Polar Surface Area:
119.56

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4454866

Name:
3-(4'-((2-butyl-5-((5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)-4-methShow More⌵

Mol. Formula:
C33H30FN7O3

M.W.:
591.65

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.47

Polar Surface Area:
135.35

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4453209

Name:
3-(4'-((2-butyl-4-methyl-5-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-6-oxopyrShow More⌵

Mol. Formula:
C28H28N6O4

M.W.:
512.57

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.24

Polar Surface Area:
132.70

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4436275

Name:
3-(4'-((2-butyl-4-isopropyl-5-((3-methyl-1,2,4-thiadiazol-5-yl)methyl)-6-oxShow More⌵

Mol. Formula:
C30H32N6O3S

M.W.:
556.69

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.52

Polar Surface Area:
119.56

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4434769

Name:
3-(4'-((2-butyl-4-methyl-5-((3-methyl-1H-1,2,4-triazol-5-yl)methyl)-6-oxopyShow More⌵

Mol. Formula:
C28H29N7O3

M.W.:
511.59

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.97

Polar Surface Area:
135.35

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4173504

Name:
(S)-4-(7-methoxy-6-(3-methylbut-2-enyl)-4-oxochroman-2-yl)phenyl acetate

Mol. Formula:
C23H24O5

M.W.:
380.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.84

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4165577

Name:
(S)-4-(7-methoxy-6-(3-methylbut-2-enyl)-4-oxochroman-2-yl)phenyl 4-nitrobenShow More⌵

Mol. Formula:
C28H25NO7

M.W.:
487.51

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.04

Polar Surface Area:
104.97

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4160418

Name:
Chrysogenester

Mol. Formula:
C20H28O4

M.W.:
332.44

24 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3980175

Name:
Tadehaginoside G

Mol. Formula:
C21H22O10

M.W.:
434.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.25

Polar Surface Area:
166.14

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3975994

Name:
Tadehaginoside D

Mol. Formula:
C42H44O20

M.W.:
868.79

8 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.11

Polar Surface Area:
332.28

HBA:
20

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3960983

Name:
(E)-((2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxytetrahydro-2Show More⌵

Mol. Formula:
C21H22O10

M.W.:
434.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.25

Polar Surface Area:
166.14

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS