Compounds

ALA4098534

Name:
(Z)-2,6-dioxo-5-(2-(2-(p-tolyloxy)acetyl)hydrazono)-1,2,5,6-tetrahydropyrimShow More⌵

Mol. Formula:
C13H12N4O5

M.W.:
304.26

5 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.05

Polar Surface Area:
129.45

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4082030

Name:
(Z)-5-(2-(2-(4-isopropylphenoxy)acetyl)hydrazono)-2,6-dioxo-1,2,5,6-tetrahyShow More⌵

Mol. Formula:
C15H16N4O5

M.W.:
332.32

5 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.87

Polar Surface Area:
129.45

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2089173

Name:
(S)-2-((S)-2-amino-3-phenylpropanamido)-N-((S)-1-(hydroxyamino)-3-(1H-imidaShow More⌵

Mol. Formula:
C21H30N6O4

M.W.:
430.51

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.04

Polar Surface Area:
162.23

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA2089172

Name:
(S)-2-((S)-2-amino-3-phenylpropanamido)-N-((S)-5-guanidino-1-(hydroxyamino)Show More⌵

Mol. Formula:
C21H35N7O4

M.W.:
449.56

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.66

Polar Surface Area:
195.45

HBA:
6

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA2089171

Name:
(S)-2-((S)-2-amino-3-phenylpropanamido)-N-((S)-1-(hydroxyamino)-3-(4-hydroxShow More⌵

Mol. Formula:
C24H32N4O5

M.W.:
456.54

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.03

Polar Surface Area:
153.78

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA2089170

Name:
(S)-2-((S)-2-amino-3-phenylpropanamido)-N-((S)-1-(hydroxyamino)-1-oxo-3-pheShow More⌵

Mol. Formula:
C24H32N4O4

M.W.:
440.54

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.32

Polar Surface Area:
133.55

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA2089169

Name:
(S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-N-((S)-5-guanidino-1-(hydrShow More⌵

Mol. Formula:
C23H36N8O4

M.W.:
488.59

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.18

Polar Surface Area:
211.24

HBA:
6

HBD:
9

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA2089168

Name:
(S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-N-((S)-1-(hydroxyamino)-3-Show More⌵

Mol. Formula:
C26H33N5O5

M.W.:
495.58

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
169.57

HBA:
6

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA2089167

Name:
(S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-N-((S)-1-(hydroxyamino)-3-Show More⌵

Mol. Formula:
C23H31N7O4

M.W.:
469.55

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.52

Polar Surface Area:
178.02

HBA:
6

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA2089166

Name:
(S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-N-((S)-1-(hydroxyamino)-1-Show More⌵

Mol. Formula:
C26H33N5O4

M.W.:
479.58

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
149.34

HBA:
5

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA2089165

Name:
(S)-N-((S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)-2-((S)-2-amino-3-Show More⌵

Mol. Formula:
C21H30N6O3

M.W.:
414.51

1 activity values

1 unique targets

Type:
Protein

AlogP:
0.02

Polar Surface Area:
155.99

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2089164

Name:
(S)-2-((S)-2-amino-3-phenylpropanamido)-N-((S)-1-amino-5-guanidino-1-oxopenShow More⌵

Mol. Formula:
C21H35N7O3

M.W.:
433.56

1 activity values

1 unique targets

Type:
Protein

AlogP:
-0.68

Polar Surface Area:
189.21

HBA:
5

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA2089163

Name:
(S)-N-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-2-((S)-2-amino-3-pShow More⌵

Mol. Formula:
C24H32N4O4

M.W.:
440.54

1 activity values

1 unique targets

Type:
Protein

AlogP:
1.01

Polar Surface Area:
147.54

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2089162

Name:
(S)-N-((S)-1-amino-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-amino-3-phenylpropanShow More⌵

Mol. Formula:
C24H32N4O3

M.W.:
424.55

1 activity values

1 unique targets

Type:
Protein

AlogP:
1.30

Polar Surface Area:
127.31

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2089161

Name:
(S)-N-((S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)-2-((S)-2-amino-3-Show More⌵

Mol. Formula:
C23H31N7O3

M.W.:
453.55

1 activity values

1 unique targets

Type:
Protein

AlogP:
0.50

Polar Surface Area:
171.78

HBA:
5

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2089160

Name:
(S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-N-((S)-1-amino-5-guanidinoShow More⌵

Mol. Formula:
C23H36N8O3

M.W.:
472.59

1 activity values

1 unique targets

Type:
Protein

AlogP:
-0.20

Polar Surface Area:
205.00

HBA:
5

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA2089159

Name:
(S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-N-((S)-1-amino-3-(4-hydroxShow More⌵

Mol. Formula:
C26H33N5O4

M.W.:
479.58

1 activity values

1 unique targets

Type:
Protein

AlogP:
1.49

Polar Surface Area:
163.33

HBA:
5

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA2089158

Name:
(S)-N-((S)-1-amino-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-amino-3-(1H-indol-3-Show More⌵

Mol. Formula:
C26H33N5O3

M.W.:
463.58

1 activity values

1 unique targets

Type:
Protein

AlogP:
1.78

Polar Surface Area:
143.10

HBA:
4

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2089157

Name:
Harmaline hydrochloride dihydrate

Mol. Formula:
C13H17ClN2O2

M.W.:
268.74

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
37.38

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.78

DETAILS