Compounds

ALA5268488

Name:
2-butyl-5-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-benzo[de]isoquinoline-1,3(2H)Show More⌵

Mol. Formula:
C24H20N4O2

M.W.:
396.45

Type:
---

AlogP:
4.48

Polar Surface Area:
68.09

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5268124

Name:
N-(4-(2-hydroxybenzamido)butyl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamiShow More⌵

Mol. Formula:
C24H24N4O3

M.W.:
416.48

Type:
---

AlogP:
3.67

Polar Surface Area:
107.11

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA5280842

Name:
Aspergiolide A

Mol. Formula:
C24H18O9

M.W.:
450.40

Type:
---

AlogP:
2.87

Polar Surface Area:
153.75

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA5280665

Name:
2-(2-(diethylamino)ethyl)-5-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-benzo[de]isShow More⌵

Mol. Formula:
C26H25N5O2

M.W.:
439.52

Type:
---

AlogP:
4.03

Polar Surface Area:
71.33

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA5280005

Name:
2-(2-(piperazin-1-yl)ethyl)-5-(1H-1,2,3-triazol-1-yl)-1H-benzo[de]isoquinolShow More⌵

Mol. Formula:
C20H20N6O2

M.W.:
376.42

Type:
---

AlogP:
0.92

Polar Surface Area:
83.36

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5278963

Name:
2-(2-hydroxyethyl)-5-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-benzo[de]isoquinolShow More⌵

Mol. Formula:
C22H16N4O3

M.W.:
384.40

Type:
---

AlogP:
2.68

Polar Surface Area:
88.32

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA5277330

Name:
2-(2-hydroxyethyl)-5-(1H-1,2,3-triazol-1-yl)-1H-benzo[de]isoquinoline-1,3(2Show More⌵

Mol. Formula:
C16H12N4O3

M.W.:
308.30

Type:
---

AlogP:
1.01

Polar Surface Area:
88.32

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA5275462

Name:
3-(isopropyldisulfaneyl)-5-phenyl-4H-1,2,4-triazol-4-amine

Mol. Formula:
C11H14N4S2

M.W.:
266.40

Type:
---

AlogP:
2.81

Polar Surface Area:
56.73

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5273855

Name:
2-(2-(diethylamino)ethyl)-5-(1H-1,2,3-triazol-1-yl)-1H-benzo[de]isoquinolinShow More⌵

Mol. Formula:
C20H21N5O2

M.W.:
363.42

Type:
---

AlogP:
2.36

Polar Surface Area:
71.33

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5286841

Name:
2-(2-(dimethylamino)ethyl)-5-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-benzo[de]iShow More⌵

Mol. Formula:
C24H21N5O2

M.W.:
411.47

Type:
---

AlogP:
3.25

Polar Surface Area:
71.33

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5285957

Name:
2-butyl-5-(1H-1,2,3-triazol-1-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

Mol. Formula:
C18H16N4O2

M.W.:
320.35

Type:
---

AlogP:
2.82

Polar Surface Area:
68.09

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5285260

Name:
3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((3-(4-hydroxyphenyl)propanamido)meShow More⌵

Mol. Formula:
C54H83NO11

M.W.:
922.25

Type:
---

AlogP:
9.90

Polar Surface Area:
181.08

HBA:
11

HBD:
5

#RO5 Violations:
3

#Rotatable Bonds:
37

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA5284415

Name:
3-(((2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-Show More⌵

Mol. Formula:
C45H75NO9

M.W.:
774.09

Type:
---

AlogP:
8.40

Polar Surface Area:
157.77

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
33

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA5290965

Name:
2-(((6-((R)-1,1-dioxido-4-((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldShow More⌵

Mol. Formula:
C33H46N2O12S

M.W.:
694.80

Type:
---

AlogP:
4.71

Polar Surface Area:
181.04

HBA:
12

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA5287517

Name:
5-(4-phenyl-1H-1,2,3-triazol-1-yl)-2-(2-(piperazin-1-yl)ethyl)-1H-benzo[de]Show More⌵

Mol. Formula:
C26H24N6O2

M.W.:
452.52

Type:
---

AlogP:
2.59

Polar Surface Area:
83.36

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5193871

Name:
p-tolyl 3-aminopropanoate

Mol. Formula:
C10H13NO2

M.W.:
179.22

1 activity values

1 unique targets

Type:
---

AlogP:
1.25

Polar Surface Area:
52.32

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA5186750

Name:

Mol. Formula:
C34H54ClN3O9S

M.W.:
716.34

5 activity values

5 unique targets

Type:
---

AlogP:
3.84

Polar Surface Area:
116.31

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4878974

Name:
Crotonolide D

Mol. Formula:
C21H26O6

M.W.:
374.43

6 activity values

6 unique targets

Type:
Unknown

AlogP:
3.33

Polar Surface Area:
78.13

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4873373

Name:
Crotonyunnan E

Mol. Formula:
C19H22O5

M.W.:
330.38

4 activity values

4 unique targets

Type:
Unknown

AlogP:
3.36

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4872180

Name:
12-O-decanoylphorbol-13-acetate

Mol. Formula:
C32H48O8

M.W.:
560.73

6 activity values

6 unique targets

Type:
Unknown

AlogP:
4.19

Polar Surface Area:
130.36

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS