Compounds

ALA4799021

Name:
S-(S)-5-guanidino-2-((S)-2-(4-methylpiperazine-1-carboxamido)-3-phenylpropaShow More⌵

Mol. Formula:
C31H41F6N7O8S2

M.W.:
817.83

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.42

Polar Surface Area:
160.72

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4755488

Name:
S-(S)-5-guanidino-2-((S)-2-(4-methylpiperazine-1-carboxamido)-3-phenylpropaShow More⌵

Mol. Formula:
C32H43F6N7O8S2

M.W.:
831.86

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.73

Polar Surface Area:
160.72

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4750628

Name:
S-(S)-5-guanidino-2-((S)-2-(4-methylpiperazine-1-carboxamido)-3-phenylpropaShow More⌵

Mol. Formula:
C31H47F6N7O8S2

M.W.:
823.88

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.70

Polar Surface Area:
160.72

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4744708

Name:
S-(S)-5-guanidino-2-((S)-2-(4-methylpiperazine-1-carboxamido)-3-phenylpropaShow More⌵

Mol. Formula:
C32H43F6N7O9S2

M.W.:
847.86

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.43

Polar Surface Area:
169.95

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4742162

Name:
S-(S)-5-guanidino-2-((S)-2-(4-methylpiperazine-1-carboxamido)-3-phenylpropaShow More⌵

Mol. Formula:
C31H40F6N8O10S2

M.W.:
862.83

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.33

Polar Surface Area:
203.86

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA4553765

Name:
(2S,3S)-3-((S)-4-methyl-1-(4-(methylamino)butylamino)-1-oxopentan-2-ylcarbaShow More⌵

Mol. Formula:
C15H27N3O5

M.W.:
329.40

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.51

Polar Surface Area:
120.06

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4534212

Name:
(+/-)-7,4',7'',3''',4'''-penta-O-acetylmorelloflavone

Mol. Formula:
C40H30O16

M.W.:
766.66

3 activity values

3 unique targets

Type:
Unknown

AlogP:
5.60

Polar Surface Area:
228.47

HBA:
16

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4470415

Name:
(+/-)-7,4',7'',3''',4'''-penta-O-butanoylmorelloflavone

Mol. Formula:
C50H50O16

M.W.:
906.93

3 activity values

3 unique targets

Type:
Unknown

AlogP:
9.50

Polar Surface Area:
228.47

HBA:
16

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA4441556

Name:
(+/-)-7,4',7'',3''',4'''-penta-O-methylmorelloflavone

Mol. Formula:
C35H30O11

M.W.:
626.61

3 activity values

3 unique targets

Type:
Unknown

AlogP:
6.01

Polar Surface Area:
143.12

HBA:
11

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3357965

Name:
(S)-4-((8-(5-(2-(2-(2-aminoethoxy)ethoxy)ethylamino)-5-oxopentanoyl)-8,9-diShow More⌵

Mol. Formula:
C45H49N9O6

M.W.:
811.94

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
206.59

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3357964

Name:
{2-[2-(2-Amino-ethoxy)-ethoxy]-ethyl}-carbamic acid(1S,1aR,8aS)-6-{4-[(S)-1Show More⌵

Mol. Formula:
C36H46N8O6

M.W.:
686.81

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.77

Polar Surface Area:
195.51

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3357963

Name:
(S)-2-(2-azidoacetamido)-N-((S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2Show More⌵

Mol. Formula:
C22H23N7O3

M.W.:
433.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.39

Polar Surface Area:
159.85

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3357962

Name:
(S)-2-(2-azidoacetamido)-N-((S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2Show More⌵

Mol. Formula:
C19H25N7O3

M.W.:
399.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.19

Polar Surface Area:
159.85

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3357961

Name:
(S)-2-(2-azidoacetamido)-N-((S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2Show More⌵

Mol. Formula:
C16H27N7O3

M.W.:
365.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
159.85

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3357960

Name:
(S)-4'-(azidomethyl)-N-(1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropaShow More⌵

Mol. Formula:
C25H22N6O3

M.W.:
454.49

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
150.98

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3357959

Name:
(S)-4'-(azidomethyl)-N-(1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl)biphShow More⌵

Mol. Formula:
C25H22N6O2

M.W.:
438.49

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
130.75

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3357958

Name:
(S)-4'-(azidomethyl)-N-(1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl)biphShow More⌵

Mol. Formula:
C22H24N6O2

M.W.:
404.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
130.75

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3357957

Name:
(S)-4-(azidomethyl)-N-(1-(cyanomethylamino)-4-(4-hydroxyphenyl)-1-oxobutan-Show More⌵

Mol. Formula:
C20H20N6O3

M.W.:
392.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
150.98

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3357956

Name:
(S)-4-(azidomethyl)-N-(1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl)benzamShow More⌵

Mol. Formula:
C20H20N6O2

M.W.:
376.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
130.75

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3357955

Name:
(S)-4-(azidomethyl)-N-(1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropanShow More⌵

Mol. Formula:
C19H18N6O3

M.W.:
378.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
150.98

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS