Compounds

1 unique targets

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
38.33

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2177721

Name:
3-(2-(Methoxycarbonyl)ethyl)-1-methyl-1H-indol-4-yl Ethyl-(methyl)carbamate

Mol. Formula:
C17H22N2O4

M.W.:
318.37

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
60.77

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1766151

Name:
2-(4-Methylpiperidin-1-yl)-N-(naphth-1-ylmethyl)pyrimidin-4-amine

Mol. Formula:
C21H24N4

M.W.:
332.45

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
41.05

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1766150

Name:
1-[4-(4-(Phenethylamino)pyrimidin-2-yl)piperazin-1-yl]ethanone

Mol. Formula:
C18H23N5O

M.W.:
325.42

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
61.36

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA1270237

Name:
9-(3-Hydroxy-propoxy)-10-methoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,Show More⌵

Mol. Formula:
C22H22BrNO5

M.W.:
460.32

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
61.03

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA1270236

Name:
9-(3-Cyclohexylamino-propoxy)-10-methoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoShow More⌵

Mol. Formula:
C28H33BrN2O4

M.W.:
541.49

5 activity values

Type:
Small molecule

AlogP:
4.78

Polar Surface Area:
52.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA1270132

Name:
10-Methoxy-9-(3-morpholin-4-yl-propoxy)-5,6-dihydro-[1,3]dioxolo[4,5-g]isoqShow More⌵

Mol. Formula:
C26H29BrN2O5

M.W.:
529.43

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
53.27

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA1270131

Name:
10-Methoxy-9-(2-morpholin-4-yl-ethoxy)-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquShow More⌵

Mol. Formula:
C25H27BrN2O5

M.W.:
515.40

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
53.27

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA1270025

Name:
10-Methoxy-9-(3-piperidin-1-yl-propoxy)-5,6-dihydro-[1,3]dioxolo[4,5-g]isoqShow More⌵

Mol. Formula:
C27H31BrN2O4

M.W.:
527.46

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
44.04

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1270024

Name:
10-Methoxy-9-(2-piperidin-1-yl-ethoxy)-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquShow More⌵

Mol. Formula:
C26H29BrN2O4

M.W.:
513.43

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
44.04

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA1269917

Name:
10-Methoxy-9-(3-pyrrolidin-1-yl-propoxy)-5,6-dihydro-[1,3]dioxolo[4,5-g]isoShow More⌵

Mol. Formula:
C26H29BrN2O4

M.W.:
513.43

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
44.04

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA554252

Name:
diethyl-methyl-[3-(7-oxo-7H-1-aza-benzo[de]anthracen-9-ylcarbamoyl)-propyl]Show More⌵

Mol. Formula:
C25H28IN3O2

M.W.:
529.42

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
59.06

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA466339

Name:
5-(1,2-Dithiolan-3-yl)-N-[8-(6,7,8,9,10,11-hexahydro-13H-azocino[2,1-b]quinShow More⌵

Mol. Formula:
C30H46N4OS2

M.W.:
542.86

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
7.22

Polar Surface Area:
59.28

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA245670

Name:
3-(2-hydroxy-ethylamino)-N-(7-oxo-7H-1-aza-benzo[de]anthracen-9-yl)-propionShow More⌵

Mol. Formula:
C21H19N3O3

M.W.:
361.40

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
91.32

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA395927

Name:
3-(2-dimethylamino-ethylamino)-N-(7-oxo-7H-1-aza-benzo[de]anthracen-9-yl)-pShow More⌵

Mol. Formula:
C23H24N4O2

M.W.:
388.47

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.93

Polar Surface Area:
74.33

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA429291

Name:
3-diethylamino-N-(7-oxo-7H-1-aza-benzo[de]anthracen-9-yl)-propionamide

Mol. Formula:
C23H23N3O2

M.W.:
373.46

9 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
62.30

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA245668

Name:
trimethyl-[3-(7-oxo-7H-1-aza-benzo[de]anthracen-9-ylcarbamoyl)-propyl]-ammoShow More⌵

Mol. Formula:
C23H24N3O2+

M.W.:
374.46

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
59.06

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA395926

Name:
trimethyl-[2-(7-oxo-7H-1-aza-benzo[de]anthracen-9-ylcarbamoyl)-ethyl]-ammonShow More⌵

Mol. Formula:
C22H22N3O2+

M.W.:
360.44

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
59.06

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA428575

Name:
trimethyl-[(7-oxo-7H-1-aza-benzo[de]anthracen-9-ylcarbamoyl)-methyl]-ammoniShow More⌵

Mol. Formula:
C21H20N3O2+

M.W.:
346.41