Compounds

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
114.48

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3586172

Name:
Diethyl cis-5-(5-amino-1,3-dioxo-2,3-dihydro-1Hbenzo[de]izochinolin-2-ylmetShow More⌵

Mol. Formula:
C21H26N3O6P

M.W.:
447.43

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
111.40

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3586171

Name:
Diethyl cis-5-(5-nitro-1,3-dioxo-2,3-dihydro-1H-benzo[de]izochinolin-2-ylmeShow More⌵

Mol. Formula:
C21H24N3O8P

M.W.:
477.41

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
128.52

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3586170

Name:
Diethyl cis-5-(1,3-dioxo-2,3-dihydro-1H-benzo[de]izochinolin-2-ylmethyl)-2-Show More⌵

Mol. Formula:
C21H25N2O6P

M.W.:
432.41

Type:
Small molecule

AlogP:
3.66

Polar Surface Area:
85.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3586169

Name:
Diethyl trans-5-(5-acetamido-1,3-dioxo-2,3-dihydro-1Hbenzo[de]izochinolin-2Show More⌵

Mol. Formula:
C23H28N3O7P

M.W.:
489.47

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
114.48

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3586168

Name:
Diethyl trans-5-(5-amino-1,3-dioxo-2,3-dihydro-1Hbenzo[de]izochinolin-2-ylmShow More⌵

Mol. Formula:
C21H26N3O6P

M.W.:
447.43

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
111.40

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3586167

Name:
Diethyl trans-5-(5-nitro-1,3-dioxo-2,3-dihydro-1H-benzo[de]izochinolin-2-ylShow More⌵

Mol. Formula:
C21H24N3O8P

M.W.:
477.41

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
128.52

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA2397388

Name:
(1R,2S,3R,5R)-3-(6-Amino-9H-purin-9-yl)-5-((S)-2-hydroxypropyl)cyclopentaneShow More⌵

Mol. Formula:
C13H19N5O3

M.W.:
293.33

32 activity values

31 unique targets

Type:
Small molecule

AlogP:
-0.54

Polar Surface Area:
130.31

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2397387

Name:
(1R,2S,3R,5R)-3-(6-Amino-9H-purin-9-yl)-5-((R)-2-hydroxypropyl)cyclopentaneShow More⌵

Mol. Formula:
C13H19N5O3

M.W.:
293.33

32 activity values

31 unique targets

Type:
Small molecule

AlogP:
-0.54

Polar Surface Area:
130.31

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1171793

Name:
N'-(2-chlorobenzylidene)-3,5-dinitrobenzohydrazide

Mol. Formula:
C14H9ClN4O5

M.W.:
348.70

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
127.74

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1169786

Name:
N'-(2-chlorobenzylidene)-3,5-dimethoxybenzohydrazide

Mol. Formula:
C16H15ClN2O3

M.W.:
318.76

30 activity values

20 unique targets

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
59.92

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1170988

Name:
N'-(2-chlorobenzylidene)-4-methylbenzohydrazide

Mol. Formula:
C15H13ClN2O

M.W.:
272.74

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
41.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1170987

Name:
N'-(2-chlorobenzylidene)-3-methylbenzohydrazide

Mol. Formula:
C15H13ClN2O

M.W.:
272.74

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
41.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1170986

Name:
N'-(2-chlorobenzylidene)cinnamohydrazide

Mol. Formula:
C16H13ClN2O

M.W.:
284.75

Type:
Small molecule

AlogP:
3.50

Polar Surface Area:
41.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1171862

Name:
N'-(2-chlorobenzylidene)hexa-2,4-dienehydrazide

Mol. Formula:
C13H13ClN2O

M.W.:
248.71

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
41.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1170779

Name:
N'-(2-chlorobenzylidene)stearohydrazide

Mol. Formula:
C25H41ClN2O

M.W.:
421.07

Type:
Small molecule

AlogP:
8.05

Polar Surface Area:
41.46

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA1171685

Name:
N'-(2-chlorobenzylidene)palmitohydrazide

Mol. Formula:
C23H37ClN2O

M.W.:
393.02

Type:
Small molecule

AlogP:
7.27

Polar Surface Area:
41.46

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA1169784

Name:
N'-(2-chlorobenzylidene)tetradecanehydrazide

Mol. Formula:
C21H33ClN2O

M.W.:
364.96

Type:
Small molecule

AlogP:
6.49

Polar Surface Area:
41.46

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA1172699

Name:
N'-(2-chlorobenzylidene)dodecanehydrazide

Mol. Formula:
C19H29ClN2O

M.W.:
336.91

Type:
Small molecule

AlogP:
5.71

Polar Surface Area:
41.46

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1170778

Name:
N'-benzylidene-3,5-dinitrobenzohydrazide

Mol. Formula:
C14H10N4O5

M.W.:
314.26