Compounds

ALA2011600

Name:
tert-Butyl 1-[3-Methyl-2-(4-methyl-1-piperazinyl)quinolin-4-yl]-1-oxo-5,8,1Show More⌵

Mol. Formula:
C41H69N5O12

M.W.:
824.03

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.70

Polar Surface Area:
169.87

HBA:
15

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
32

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2011599

Name:
tert-Butyl 1-[3-Methyl-2-(4-methyl-1-piperazinyl)quinolin-4-yl]-1-oxo-5,8,1Show More⌵

Mol. Formula:
C37H61N5O10

M.W.:
735.92

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.67

Polar Surface Area:
151.41

HBA:
13

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
26

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA2011598

Name:
tert-butyl 2-(2-(2-(3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamShow More⌵

Mol. Formula:
C27H41N5O5

M.W.:
515.66

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
105.26

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2011597

Name:
tert-Butyl 8-(3-Methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamido)ocShow More⌵

Mol. Formula:
C29H45N5O3

M.W.:
511.71

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
86.80

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2011596

Name:
tert-butyl 7-(3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamido)heShow More⌵

Mol. Formula:
C28H43N5O3

M.W.:
497.68

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
86.80

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2011595

Name:
tert-Butyl 6-[3-Methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamido]heShow More⌵

Mol. Formula:
C27H41N5O3

M.W.:
483.66

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
86.80

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2011594

Name:
36-13C-1-[3-Methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,33-dioxo-5,8,Show More⌵

Mol. Formula:
C39H64N6O13

M.W.:
825.96

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.56

Polar Surface Area:
209.97

HBA:
15

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
34

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2011593

Name:
30-13C-1-[3-Methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,27-dioxo-5,8,Show More⌵

Mol. Formula:
C35H56N6O11

M.W.:
737.86

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.52

Polar Surface Area:
191.51

HBA:
13

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
28

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA2011592

Name:
[13C]-(3-{2-[2-(2-{[3-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-carbonShow More⌵

Mol. Formula:
C25H36N6O6

M.W.:
517.59

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.44

Polar Surface Area:
145.36

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2011591

Name:
[13C]-2-(3-(7-(3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamido)hShow More⌵

Mol. Formula:
C26H38N6O4

M.W.:
499.62

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
126.90

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA2011590

Name:
3-Methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamiShow More⌵

Mol. Formula:
C37H48N6O

M.W.:
592.83

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.90

Polar Surface Area:
73.39

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA2011589

Name:
3-Methyl-2-(4-methylpiperazin-1-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamiShow More⌵

Mol. Formula:
C35H44N6O

M.W.:
564.78

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.12

Polar Surface Area:
73.39

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA2011588

Name:
N,N'-(3,6,9,12,15,18,21,24,27-Nonaoxanonacosane-1,29-diyl)bis[3-methyl-2-(4Show More⌵

Mol. Formula:
C52H78N8O11

M.W.:
991.24

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
180.01

HBA:
17

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
34

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2011587

Name:
N,N'-(3,6,9,12,15,18,21-Heptaoxatricosane-1,23-diyl)bis[3-methyl-2-(4-methyShow More⌵

Mol. Formula:
C48H70N8O9

M.W.:
903.13

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
161.55

HBA:
15

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
28

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA2011586

Name:
N,N'-[2,2'-[Ethane-1,2-diylbis(oxy)]bis(ethane-2,1-diyl)]bis[3-methyl-2-(4-Show More⌵

Mol. Formula:
C38H50N8O4

M.W.:
682.87

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
115.40

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA2011471

Name:
N,N'-(Octane-1,8-diyl)bis[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-caShow More⌵

Mol. Formula:
C40H54N8O2

M.W.:
678.93

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.40

Polar Surface Area:
96.94

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA2011470

Name:
N,N'-(heptane-1,7-diyl)bis(3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-cShow More⌵

Mol. Formula:
C39H52N8O2

M.W.:
664.90

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
96.94

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA2011469

Name:
N,N'-(Hexane-1,6-diyl)bis[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-caShow More⌵

Mol. Formula:
C38H50N8O2

M.W.:
650.87

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
96.94

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA578809

Name:
9-methyl-4-(4-(2-(1H-imidazol-1-yl)ethyl)piperazin-1-yl)-pyrrolo[1,2-a]quinShow More⌵

Mol. Formula:
C21H24N6

M.W.:
360.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
41.60

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA576046

Name:
7-fluoro-4-(4-(2-(1H-imidazol-1-yl)ethyl)piperazin-1-yl)-pyrrolo[1,2-a]quinShow More⌵

Mol. Formula:
C20H21FN6

M.W.:
364.43

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
41.60

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS