Compounds

ALA4593128

Name:
3-(((2-(2-(2-((Rutaecarpin-3-yl)oxy)ethoxy)ethoxy)ethyl)amino)methyl)-4-(3-Show More⌵

Mol. Formula:
C33H31FN6O6

M.W.:
626.65

2 activity values

1 unique targets

Type:
Unknown

AlogP:
3.73

Polar Surface Area:
143.37

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4590985

Name:
3-(((2-(2-((5-oxo-5,7,8,13-tetrahy-droindolo[2',3':3,4]pyrido[2,1-b]quinazoShow More⌵

Mol. Formula:
C31H28N6O5

M.W.:
564.60

2 activity values

1 unique targets

Type:
Unknown

AlogP:
3.57

Polar Surface Area:
134.14

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4586939

Name:
Schwarzinicine A

Mol. Formula:
C30H39NO6

M.W.:
509.64

6 activity values

4 unique targets

Type:
Unknown

AlogP:
5.11

Polar Surface Area:
67.41

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4585154

Name:
rac-Ethyl 4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydrShow More⌵

Mol. Formula:
C15H18N2O4S

M.W.:
322.39

9 activity values

6 unique targets

Type:
Unknown

AlogP:
1.76

Polar Surface Area:
79.82

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4584880

Name:
Schwarzinicine B

Mol. Formula:
C31H41NO6

M.W.:
523.67

6 activity values

4 unique targets

Type:
Unknown

AlogP:
5.46

Polar Surface Area:
58.62

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4581424

Name:
3-(((5-oxo-5,7,8,13-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-3-ylShow More⌵

Mol. Formula:
C27H19N5O4

M.W.:
477.48

8 activity values

2 unique targets

Type:
Unknown

AlogP:
3.97

Polar Surface Area:
112.88

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4580791

Name:
rac-Ethyl 4-(1H-indazole-6-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidiShow More⌵

Mol. Formula:
C15H16N4O2S

M.W.:
316.39

9 activity values

6 unique targets

Type:
Unknown

AlogP:
1.92

Polar Surface Area:
79.04

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4554888

Name:
Schwarzinicine D

Mol. Formula:
C30H37NO7

M.W.:
523.63

3 activity values

1 unique targets

Type:
Unknown

AlogP:
4.83

Polar Surface Area:
76.64

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4549222

Name:
3-(((2-(2-(2-((Rutaecarpin-3-yl)oxy)ethoxy)ethoxy)ethyl)amino)methyl)-4-pheShow More⌵

Mol. Formula:
C33H32N6O6

M.W.:
608.66

2 activity values

1 unique targets

Type:
Unknown

AlogP:
3.59

Polar Surface Area:
143.37

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4544867

Name:
3-(((2-(2-(2-((Rutaecarpin-3-yl)oxy)ethoxy)ethoxy)ethyl)amino)methyl)-4-(4-Show More⌵

Mol. Formula:
C36H38N6O6

M.W.:
650.74

2 activity values

1 unique targets

Type:
Unknown

AlogP:
4.71

Polar Surface Area:
143.37

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4520875

Name:
rac-Ethyl 4-(2,3-dihydro[1,4]benzodioxan-6-yl)-6-methyl-2-thioxo-1,2,3,4-teShow More⌵

Mol. Formula:
C16H18N2O4S

M.W.:
334.40

12 activity values

8 unique targets

Type:
Unknown

AlogP:
1.81

Polar Surface Area:
68.82

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4463554

Name:
Schwarzinicine C

Mol. Formula:
C29H35NO6

M.W.:
493.60

3 activity values

1 unique targets

Type:
Unknown

AlogP:
4.83

Polar Surface Area:
67.41

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4461959

Name:
3-(((2-(2-(2-((Rutaecarpin-3-yl)oxy)ethoxy)ethoxy)ethyl)amino)methyl)-4-(naShow More⌵

Mol. Formula:
C37H34N6O6

M.W.:
658.72

2 activity values

1 unique targets

Type:
Unknown

AlogP:
4.74

Polar Surface Area:
143.37

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4458540

Name:
rac-Ethyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropShow More⌵

Mol. Formula:
C14H15N3O5S

M.W.:
337.36

9 activity values

6 unique targets

Type:
Unknown

AlogP:
1.66

Polar Surface Area:
113.73

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4454853

Name:
3-(((2-(2-(2-((Rutaecarpin-10-yl)oxy)ethoxy)ethoxy)ethyl)amino)methyl)-4-phShow More⌵

Mol. Formula:
C33H32N6O6

M.W.:
608.66

2 activity values

1 unique targets

Type:
Unknown

AlogP:
3.59

Polar Surface Area:
143.37

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4454030

Name:
3-(((2-(2-(2-((Rutaecarpin-3-yl)oxy)ethoxy)ethoxy)ethyl)amino)methyl)-4-(fuShow More⌵

Mol. Formula:
C31H30N6O7

M.W.:
598.62

2 activity values

1 unique targets

Type:
Unknown

AlogP:
3.18

Polar Surface Area:
156.51

HBA:
11

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4450869

Name:
3-(((2-(2-(2-((Rutaecarpin-13-yl)oxy)ethoxy)ethoxy)ethyl)amino)methyl)-4-phShow More⌵

Mol. Formula:
C33H32N6O5

M.W.:
592.66

2 activity values

1 unique targets

Type:
Unknown

AlogP:
3.69

Polar Surface Area:
123.28

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4450508

Name:
3-(((2-(2-(2-((Rutaecarpin-3-yl)oxy)ethoxy)ethoxy)ethyl)amino)methyl)-4-(2-Show More⌵

Mol. Formula:
C35H36N6O7

M.W.:
652.71

2 activity values

1 unique targets

Type:
Unknown

AlogP:
3.99

Polar Surface Area:
152.60

HBA:
11

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4439136

Name:
3-(((2-(2-(2-((Rutaecarpin-3-yl)oxy)ethoxy)ethoxy)ethyl)amino)methyl)-4-(thShow More⌵

Mol. Formula:
C31H30N6O6S

M.W.:
614.68

2 activity values

1 unique targets

Type:
Unknown

AlogP:
3.65

Polar Surface Area:
143.37

HBA:
11

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4101776

Name:
(5S,8S,11S)-5-((1H-indol-3-yl)methyl)-8-(4-aminobutyl)-11-(4-hydroxybenzyl)Show More⌵

Mol. Formula:
C31H37N9O5

M.W.:
615.69

5 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.16

Polar Surface Area:
209.15

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.14

DETAILS