Compounds

Type:
Small molecule

AlogP:
5.40

Polar Surface Area:
80.09

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4217754

Name:
N-(7-chloroquinolin-4-yl)-N'-[4-(5-fluoro-1-benzothiophene-3-yl)benzyl]propShow More⌵

Mol. Formula:
C27H23ClFN3S

M.W.:
476.02

91 activity values

10 unique targets

Type:
Small molecule

AlogP:
7.50

Polar Surface Area:
36.95

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4217291

Name:
N1,N1-diethyl-N4-(5,6,7,8-tetrahydroquinolin-4-yl)pentane-1,4-diamine

Mol. Formula:
C18H31N3

M.W.:
289.47

Type:
Small molecule

AlogP:
3.88

Polar Surface Area:
28.16

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4217177

Name:
4-({3-[4-(3-{[2-(1-adamantyl)ethyl]ammonio}propyl)piperazinediium-1-yl]propShow More⌵

Mol. Formula:
C31H50Cl5N5

M.W.:
670.04

20 activity values

6 unique targets

Type:
Small molecule

AlogP:
5.89

Polar Surface Area:
43.43

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4216148

Name:
N1-(benzo[b]thiophen-3-ylmethyl)-N4-(quinolin-4-yl)butane-1,4-diamine

Mol. Formula:
C22H23N3S

M.W.:
361.51

Type:
Small molecule

AlogP:
5.43

Polar Surface Area:
36.95

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4215311

Name:
N4-(7-Chloro-3-nitroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine

Mol. Formula:
C18H25ClN4O2

M.W.:
364.88

Type:
Small molecule

AlogP:
4.72

Polar Surface Area:
71.30

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4215123

Name:
N1-(4-(5-fluorobenzo[b]thiophen-3-yl)benzyl)-N3-(quinolin-4-yl)propane-1,3-Show More⌵

Mol. Formula:
C27H24FN3S

M.W.:
441.58

Type:
Small molecule

AlogP:
6.85

Polar Surface Area:
36.95

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4213343

Name:
N1-(7-chloroquinolin-4-yl)-N4-(4-(5-fluorobenzo[b]thiophen-3-yl)benzyl)butaShow More⌵

Mol. Formula:
C28H25ClFN3S

M.W.:
490.05

Type:
Small molecule

AlogP:
7.89

Polar Surface Area:
36.95

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4212677

Name:
N4-{3-[(1-adamantylmethyl)amino]propyl}-7-chloroquinoline-3,4-diamine

Mol. Formula:
C23H31ClN4

M.W.:
398.98

Type:
Small molecule

AlogP:
5.08

Polar Surface Area:
62.97

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4211180

Name:
N1-(benzo[b]thiophen-3-ylmethyl)-N3-(7-chloroquinolin-4-yl)propane-1,3-diamShow More⌵

Mol. Formula:
C21H20ClN3S

M.W.:
381.93

Type:
Small molecule

AlogP:
5.69

Polar Surface Area:
36.95

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4211134

Name:
7-Chloro-N4-[3-(diethylamino)propyl]quinoline-3,4-diamine

Mol. Formula:
C16H23ClN4

M.W.:
306.84

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
54.18

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4209247

Name:
N1-(2-Adamantan-1-yl-ethyl)-N3-(7-chloro-quinolin-4-yl)-N1-methyl-butane-1,Show More⌵

Mol. Formula:
C26H36ClN3

M.W.:
426.05

Type:
Small molecule

AlogP:
6.62

Polar Surface Area:
28.16

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4208533

Name:
N4-(7-chloroquinolin-4-yl)-N1-(4-(5-fluorobenzo[b]thiophen-3-yl)benzyl)pentShow More⌵

Mol. Formula:
C29H27ClFN3S

M.W.:
504.07

Type:
Small molecule

AlogP:
8.28

Polar Surface Area:
36.95

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4207419

Name:
7-Chloro-N4-[4-(diethylamino)-1-methylbutyl]quinoline-3,4-diamine

Mol. Formula:
C18H27ClN4

M.W.:
334.90

Type:
Small molecule

AlogP:
4.39

Polar Surface Area:
54.18

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4205583

Name:
4-{5-[4-({[8-(5,6,7,8-tetrahydroquinolin-4-ylamino)octyl]amino}methyl)phenyShow More⌵

Mol. Formula:
C35H40N4S

M.W.:
548.80

Type:
Small molecule

AlogP:
8.77

Polar Surface Area:
60.74

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4204619

Name:
N-[3-(5-fluoro-1-benzothien-3-yl)prop-2-yn-1-yl]-N'-quinolin-4-ylbutane-1,4Show More⌵

Mol. Formula:
C24H22FN3S

M.W.:
403.53

Type:
Small molecule

AlogP:
5.42

Polar Surface Area:
36.95

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4204541

Name:
3-((4-(7-chloroquinolin-4-ylamino)butylamino)methyl)benzo[b]thiophene-6-carShow More⌵

Mol. Formula:
C23H21ClN4S

M.W.:
420.97

Type:
Small molecule

AlogP:
5.96

Polar Surface Area:
60.74

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4203954

Name:
N'-(7-Chloro-3-nitroquinolin-4-yl)-N,N-diethylpropane-1,3-diamine

Mol. Formula:
C16H21ClN4O2

M.W.:
336.82

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
71.30

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4202579

Name:
N1,N1-diethyl-N3-(5,6,7,8-tetrahydroquinolin-4-yl)propane-1,3-diamine

Mol. Formula:
C16H27N3

M.W.:
261.41