Compounds

ALA4878037

Name:
2-amino-4-(1H-indol-2-yl)-5-oxo-4,5-dihydropyrano[
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Cas Number:
879594-40-8

Mol. Formula:
C21H13N3O3

M.W.:
355.35

8 activity values

5 unique targets

Type:
Unknown

AlogP:
3.49

Polar Surface Area:
105.04

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4876444

Name:
6-chloro-3-(1-(2-methoxyphenyl)-4,5-diphenyl-1H-im
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Mol. Formula:
C32H23ClN2O3

M.W.:
519.00

6 activity values

4 unique targets

Type:
Unknown

AlogP:
7.95

Polar Surface Area:
57.26

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4875861

Name:
6-chloro-3-(1-(3-methoxyphenyl)-4,5-diphenyl-1H-im
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Mol. Formula:
C32H23ClN2O3

M.W.:
519.00

6 activity values

4 unique targets

Type:
Unknown

AlogP:
7.95

Polar Surface Area:
57.26

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4873554

Name:
2-amino-4-(6-chloro-7-methyl-4-oxo-4H-chromen-3-yl
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Mol. Formula:
C23H13ClN2O5

M.W.:
432.82

6 activity values

4 unique targets

Type:
Unknown

AlogP:
4.08

Polar Surface Area:
119.46

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4871053

Name:
2-amino-4-cyclopropyl-5-oxo-4,5-dihydropyrano[3,2-
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Mol. Formula:
C16H12N2O3

M.W.:
280.28

6 activity values

4 unique targets

Type:
Unknown

AlogP:
2.37

Polar Surface Area:
89.25

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4870551

Name:
2-amino-5-oxo-4-(quinolin-3-yl)-4,5-dihydropyrano[
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Mol. Formula:
C22H13N3O3

M.W.:
367.36

7 activity values

5 unique targets

Type:
Unknown

AlogP:
3.56

Polar Surface Area:
102.14

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4870414

Name:
2-amino-4-(anthracen-9-yl)-5-oxo-4,5-dihydropyrano
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Mol. Formula:
C27H16N2O3

M.W.:
416.44

6 activity values

4 unique targets

Type:
Unknown

AlogP:
5.32

Polar Surface Area:
89.25

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4869150

Name:
6-chloro-3-(1-(3,4-dichlorophenyl)-4,5-diphenyl-1H
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Mol. Formula:
C31H19Cl3N2O2

M.W.:
557.86

7 activity values

5 unique targets

Type:
Unknown

AlogP:
9.25

Polar Surface Area:
48.03

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4869148

Name:
2-amino-5-oxo-4-(phenanthren-9-yl)-4,5-dihydropyra
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Mol. Formula:
C27H16N2O3

M.W.:
416.44

6 activity values

4 unique targets

Type:
Unknown

AlogP:
5.32

Polar Surface Area:
89.25

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5287426

Name:
2-(2-chloro-3-methoxybenzylidene)-6,7-dimethoxy-3,
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Mol. Formula:
C20H19ClO4

M.W.:
358.82

Type:
---

AlogP:
4.58

Polar Surface Area:
44.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5287042

Name:
3-ethyl-5-methyl-N-phenethyl-1H-indole-2-carboxami
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Mol. Formula:
C20H22N2O

M.W.:
306.41

Type:
---

AlogP:
4.01

Polar Surface Area:
44.89

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA5287016

Name:
3-ethyl-5-methyl-N-(4-(piperidin-1-yl)phenethyl)-1
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Mol. Formula:
C25H31N3O

M.W.:
389.54

Type:
---

AlogP:
5.00

Polar Surface Area:
48.13

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5286890

Name:
5-bromo-3-ethyl-N-(4-(piperidin-1-yl)phenethyl)-1H
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Mol. Formula:
C24H28BrN3O

M.W.:
454.41

Type:
---

AlogP:
5.46

Polar Surface Area:
48.13

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA5286853

Name:
6-[(2-bromo-3,4,5-trimethoxyphenyl)methylidene]-5-
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Mol. Formula:
C20H20BrNO5

M.W.:
434.29

Type:
---

AlogP:
4.39

Polar Surface Area:
80.51

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA5286155

Name:
2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-5-hydroxy
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Mol. Formula:
C20H19BrO5

M.W.:
419.27

Type:
---

AlogP:
4.39

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5285192

Name:
2-(2-bromo-3,4,5-trimethoxybenzylidene)-4-methyl-3
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Mol. Formula:
C21H22BrNO4

M.W.:
432.31

Type:
---

AlogP:
5.24

Polar Surface Area:
60.28

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5283933

Name:
2-(2-chloro-3,4-dimethoxybenzylidene)-3,4-dihydron
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Mol. Formula:
C19H17ClO3

M.W.:
328.80

Type:
---

AlogP:
4.57

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5283079

Name:
L-gamma-methyleneglutamine

Mol. Formula:
C6H10N2O3

M.W.:
158.16

Type:
---

AlogP:
-1.17

Polar Surface Area:
106.41

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA5282265

Name:
2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-7,8-dimet
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Mol. Formula:
C22H23BrO6

M.W.:
463.32

Type:
---

AlogP:
4.70

Polar Surface Area:
63.22

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5281589

Name:
2-(2-chloro-3,4-dimethoxybenzylidene)-7-nitro-3,4-
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Mol. Formula:
C19H17ClN2O5

M.W.:
388.81

Type:
---

AlogP:
4.47

Polar Surface Area:
94.19

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS