Compounds

ALA539242

Name:
2-[3-(3-{4-[3-(1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl)propylamiShow More⌵

Mol. Formula:
C37H44Br3N5O4

M.W.:
862.50

24 activity values

24 unique targets

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
110.85

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA541534

Name:
2-{3-[3-(4-{3-[3-(1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl)propylShow More⌵

Mol. Formula:
C40H52Br4N6O4

M.W.:
1000.51

24 activity values

24 unique targets

Type:
Small molecule

AlogP:
4.58

Polar Surface Area:
122.88

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA544955

Name:
2-(3-{4-[3-(1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl)propylamino]Show More⌵

Mol. Formula:
C34H36Br2N4O4

M.W.:
724.49

24 activity values

24 unique targets

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
98.82

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA555647

Name:
bis-naphthalimidopropyl polyamine derivative

Mol. Formula:
C32H32Br2N4O6

M.W.:
728.44

10 activity values

10 unique targets

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
117.28

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

Vincristine sulfate salt

Name:
methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1-azoShow More⌵

Mol. Formula:
C46H58N4O14S

M.W.:
923.05

516 activity values

151 unique targets

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
171.17

HBA:
12

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA217470

Name:
(E)-3-(3,4,5-trimethoxybenzylidene)indolin-2-one

Mol. Formula:
C18H17NO4

M.W.:
311.34

27 activity values

12 unique targets

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
56.79

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA214699

Name:
(E)-3-(3,4,5-trimethoxybenzylidene)-5-methoxy-6-methylindolin-2-one

Mol. Formula:
C20H21NO5

M.W.:
355.39

12 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
66.02

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA214451

Name:
(E)-3-(3,4,5-trimethoxybenzylidene)-5-methoxyindolin-2-one

Mol. Formula:
C19H19NO5

M.W.:
341.36

25 activity values

10 unique targets

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
66.02

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA217446

Name:
(E)-3-(3,4,5-trimethoxybenzylidene)-5-hydroxyindolin-2-one

Mol. Formula:
C18H17NO5

M.W.:
327.34

25 activity values

9 unique targets

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
77.02

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA217444

Name:
(E)-3-(3,4,5-trimethoxybenzylidene)-5-fluoroindolin-2-one

Mol. Formula:
C18H16FNO4

M.W.:
329.33

12 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
56.79

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA383871

Name:
(E)-3-(3,4,5-trimethoxybenzylidene)-5-chloroindolin-2-one

Mol. Formula:
C18H16ClNO4

M.W.:
345.78

66 activity values

56 unique targets

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
56.79

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA214664

Name:
(E)-3-(3,4,5-trimethoxybenzylidene)-4-chloroindolin-2-one

Mol. Formula:
C18H16ClNO4

M.W.:
345.78

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
56.79

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA218560

Name:
(E)-3-(3,4,5-trimethoxybenzylidene)-1-phenylindolin-2-one

Mol. Formula:
C24H21NO4

M.W.:
387.44

25 activity values

9 unique targets

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
48.00

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA387179

Name:
(E)-3-(3,4,5-trimethoxybenzylidene)-1-methylindolin-2-one

Mol. Formula:
C19H19NO4

M.W.:
325.36

17 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
48.00

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA405158

Name:
Acetic acid 7-acetoxy-4,9-dioxo-2,3,4,6,7,9-hexahydro-1H,5H-3a,4b,8,10-tetrShow More⌵

Mol. Formula:
C18H16N4O6

M.W.:
384.35

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
0.87

Polar Surface Area:
122.38

HBA:
10

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA158176

Name:
2-Chloromethyl-1,6,7-trimethyl-1H,7H-benzo[1,2-d;4,5-d']diimidazole-4,8-dioShow More⌵

Mol. Formula:
C12H11ClN4O2

M.W.:
278.70

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
0.98

Polar Surface Area:
69.78

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA158122

Name:
2,6-Bis-chloromethyl-1,7-dimethyl-1H,7H-benzo[1,2-d;4,5-d']diimidazole-4,8-Show More⌵

Mol. Formula:
C12H10Cl2N4O2

M.W.:
313.14

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
1.41

Polar Surface Area:
69.78

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA305001

Name:
N-Biphenyl-3-yl-terephthalamic acid

Mol. Formula:
C20H15NO3

M.W.:
317.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA68895

Name:
N-(2-Isopropyl-phenyl)-terephthalamic acid

Mol. Formula:
C17H17NO3

M.W.:
283.33

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA303207

Name:
N-(4-Isopropyl-phenyl)-terephthalamic acid

Mol. Formula:
C17H17NO3

M.W.:
283.33

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.90

DETAILS