Compounds

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4475452

Name:
(2R,3aR,5R,6R,7E,9E,12R,16Z,17aR)-6-(((2R,5S,6R)-5
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Mol. Formula:
C37H58N4O12

M.W.:
750.89

9 activity values

6 unique targets

Type:
Unknown

AlogP:
1.73

Polar Surface Area:
196.55

HBA:
16

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4475238

Name:
1,1-bis(8-(3-(cyclopropylmethyl)guanidino)octyl)-3
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Mol. Formula:
C45H92N14O

M.W.:
845.33

Type:
Unknown

AlogP:
7.09

Polar Surface Area:
243.17

HBA:
5

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
40

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA4475091

Name:
1,3-bis(8-guanidinooctyl)-1,3-bis(8-(3-methylguani
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Mol. Formula:
C39H84N14O

M.W.:
765.20

Type:
Unknown

AlogP:
5.53

Polar Surface Area:
243.17

HBA:
5

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
36

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA4559235

Name:
1,1-bis[8-[[N-(cyclopropylmethyl)carbamimidoyl]ami
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Mol. Formula:
C49H98N16O3

M.W.:
959.43

Type:
Unknown

AlogP:
7.03

Polar Surface Area:
273.39

HBA:
7

HBD:
14

#RO5 Violations:
3

#Rotatable Bonds:
40

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA4568849

Name:
1,1,3,3-tetrakis(8-(3-ethylguanidino)octyl)urea

Mol. Formula:
C45H96N14O

M.W.:
849.36

Type:
Unknown

AlogP:
7.61

Polar Surface Area:
215.19

HBA:
5

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
40

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA4567585

Name:
(2R,3aR,5R,6R,7E,9E,12R,16Z,17aR)-2-((1-Cyclohexyl
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Mol. Formula:
C37H58N4O7

M.W.:
670.89

17 activity values

12 unique targets

Type:
Unknown

AlogP:
6.27

Polar Surface Area:
106.40

HBA:
11

HBD:
---

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4528235

Name:
1,3-bis(6-(3-(cyclopropylmethyl)guanidino)hexyl)-1
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Mol. Formula:
C37H76N14O

M.W.:
733.11

Type:
Unknown

AlogP:
3.97

Polar Surface Area:
243.17

HBA:
5

HBD:
12

#RO5 Violations:
2

#Rotatable Bonds:
32

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA4517883

Name:
(2R,3aR,5R,6R,7E,9E,12R,16Z,17aR)-6-((2R,5S,6R)-5-
Show More⌵

Mol. Formula:
C35H50FNO7

M.W.:
615.78

6 activity values

6 unique targets

Type:
Unknown

AlogP:
6.31

Polar Surface Area:
75.69

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4546783

Name:
(3R)-Methylazacyclodecane

Mol. Formula:
C10H21N

M.W.:
155.28

Type:
Unknown

AlogP:
2.57

Polar Surface Area:
12.03

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

ALA4741138

Name:
3-(2-(2-((1-benzyl-1H-1,2,3-triazol-4-yl)methoxy)-
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Mol. Formula:
C36H26BrCl2N7O3

M.W.:
755.46

4 activity values

4 unique targets

Type:
Unknown

AlogP:
7.43

Polar Surface Area:
108.03

HBA:
9

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4740737

Name:
3-(Diethoxymethyl)-4-methylquinolin-2(1H)-one

Mol. Formula:
C15H19NO3

M.W.:
261.32

Type:
Unknown

AlogP:
2.91

Polar Surface Area:
51.32

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4756967

Name:
3-((Ethylthio)methyl)-4-methylquinolin-2(1H)-one

Mol. Formula:
C13H15NOS

M.W.:
233.34

Type:
Unknown

AlogP:
3.09

Polar Surface Area:
32.86

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA4579752

Name:
1,3-bis(8-(3-ethylguanidino)octyl)-1,3-bis(8-guani
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Mol. Formula:
C41H88N14O

M.W.:
793.25

Type:
Unknown

AlogP:
6.31

Polar Surface Area:
243.17

HBA:
5

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
38

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA4579643

Name:
1,1,3,3-tetrakis(8-(3-benzylguanidino)octyl)urea

Mol. Formula:
C65H104N14O

M.W.:
1097.64

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4579110

Name:
Callyazepin

Mol. Formula:
C22H40ClNO3

M.W.:
402.02

Type:
Unknown

AlogP:
4.71

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4578813

Name:
(2R,3aR,5R,6R,7E,9E,12R,16Z,17aR)-6-(((2R,5S,6R)-5
Show More⌵

Mol. Formula:
C37H58N4O12

M.W.:
750.89

9 activity values

6 unique targets

Type:
Unknown

AlogP:
1.73

Polar Surface Area:
196.55

HBA:
16

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4780824

Name:
(Z)-2-(2-(Methylthio)vinyl)quinolin-4(1H)-one

Mol. Formula:
C12H11NOS

M.W.:
217.29

Type:
Unknown

AlogP:
2.86

Polar Surface Area:
32.86

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

ALA4777492

Name:
(E)-2-(2-Methoxyvinyl)quinolin-4(1H)-one

Mol. Formula:
C12H11NO2

M.W.:
201.22

Type:
Unknown

AlogP:
2.15

Polar Surface Area:
42.09

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.76

DETAILS

ALA4589499

Name:
1,3-bis(8-(3-benzylguanidino)octyl)-1,3-bis(8-guan
Show More⌵

Mol. Formula:
C51H92N14O

M.W.:
917.39