Compounds

Type:
Unknown

AlogP:
7.15

Polar Surface Area:
167.28

HBA:
11

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4513793

Name:
(E)-6-fluoro-N'-(4-hydroxybenzylidene)-1,4-dihydro
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Mol. Formula:
C18H13FN4O2

M.W.:
336.33

53 activity values

12 unique targets

Type:
Unknown

AlogP:
2.59

Polar Surface Area:
90.37

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4475858

Name:
Dimethyl 1,1'-(3-hydroxypropylazanediyl)bis(methyl
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Mol. Formula:
C13H19N7O5

M.W.:
353.34

Type:
Unknown

AlogP:
-1.26

Polar Surface Area:
137.49

HBA:
12

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4532400

Name:
(E)-N'-(4-bromobenzylidene)-1,4-dihydroindeno[1,2-
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Mol. Formula:
C18H13BrN4O

M.W.:
381.23

Type:
Unknown

AlogP:
3.51

Polar Surface Area:
70.14

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4560591

Name:
(2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9
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Mol. Formula:
C46H76O12

M.W.:
821.10

Type:
Unknown

AlogP:
7.54

Polar Surface Area:
167.28

HBA:
11

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4558448

Name:
(E)-6-fluoro-N'-(3,4,5-trimethoxybenzylidene)-1,4-
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Mol. Formula:
C21H19FN4O4

M.W.:
410.41

Type:
Unknown

AlogP:
2.91

Polar Surface Area:
97.83

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4554998

Name:
Dimethyl 1,1'-(isopropylazanediyl)bis(methylene)bi
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Mol. Formula:
C13H19N7O4

M.W.:
337.34

Type:
Unknown

AlogP:
-0.23

Polar Surface Area:
117.26

HBA:
11

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4553868

Name:
methyl 20R,24R,25-trihydroxy-2,3-secodammar-2-[cis
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Mol. Formula:
C32H55NO6

M.W.:
549.79

13 activity values

13 unique targets

Type:
Unknown

AlogP:
4.97

Polar Surface Area:
116.09

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4552940

Name:
Mallotophilippen F

Mol. Formula:
C30H34O4

M.W.:
458.60

9 activity values

9 unique targets

Type:
Unknown

AlogP:
7.41

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4529128

Name:
Higginsianin C

Mol. Formula:
C27H40O5

M.W.:
444.61

11 activity values

10 unique targets

Type:
Unknown

AlogP:
5.21

Polar Surface Area:
79.90

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4527330

Name:
(E)-N'-(4-bromobenzylidene)-6-fluoro-1,4-dihydroin
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Mol. Formula:
C18H12BrFN4O

M.W.:
399.22

Type:
Unknown

AlogP:
3.65

Polar Surface Area:
70.14

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4526801

Name:
(E)-N'-(3,4-dimethoxybenzylidene)-6-fluoro-1,4-dih
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Mol. Formula:
C20H17FN4O3

M.W.:
380.38

Type:
Unknown

AlogP:
2.90

Polar Surface Area:
88.60

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4549462

Name:
Dimethyl 1,1'-azanediylbis(methylene)bis(1H-1,2,4-
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Mol. Formula:
C10H13N7O4

M.W.:
295.26

Type:
Unknown

AlogP:
-1.35

Polar Surface Area:
126.05

HBA:
11

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4546126

Name:
(E)-6-methoxy-N'-(2,4,6-trifluorobenzylidene)-1,4-
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Mol. Formula:
C19H13F3N4O2

M.W.:
386.33

57 activity values

13 unique targets

Type:
Unknown

AlogP:
3.17

Polar Surface Area:
79.37

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4576007

Name:
Aurantinin B

Mol. Formula:
C42H56O12

M.W.:
752.90

3 activity values

3 unique targets

Type:
Unknown

AlogP:
4.42

Polar Surface Area:
197.12

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4575651

Name:
Baraphenazine C

Mol. Formula:
C23H19N3O6

M.W.:
433.42

10 activity values

10 unique targets

Type:
Unknown

AlogP:
1.98

Polar Surface Area:
148.79

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4575306

Name:
Colletorin D acid

Mol. Formula:
C13H16O4

M.W.:
236.27

11 activity values

10 unique targets

Type:
Unknown

AlogP:
2.61

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4573990

Name:
N,N-bis((1-methyl-1H-1,2,4-triazol-3-yl)methyl)pro
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Mol. Formula:
C11H19N7

M.W.:
249.32

Type:
Unknown

AlogP:
0.35

Polar Surface Area:
64.66

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4572920

Name:
20R,24R,25-trihydroxy-2,3-secodammara-2,3-dioic ac
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Mol. Formula:
C31H54O7

M.W.:
538.77

13 activity values

13 unique targets

Type:
Unknown

AlogP:
5.19

Polar Surface Area:
124.29

HBA:
6

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4581737

Name:
(E)-N'-(4-bromobenzylidene)-6-methoxy-1,4-dihydroi
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Mol. Formula:
C19H15BrN4O2

M.W.:
411.26