Compounds

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
45.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3251098

Name:
3-(2-(dimethylamino)ethyl)-1H-indol-5-yl isobutyra
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Mol. Formula:
C18H24N2O6

M.W.:
364.40

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
45.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3251097

Name:
3-(2-(dimethylamino)ethyl)-1H-indol-5-yl butyrate
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Mol. Formula:
C18H24N2O6

M.W.:
364.40

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
45.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3251096

Name:
3-(2-(dimethylamino)ethyl)-1H-indol-5-yl propionat
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Mol. Formula:
C17H22N2O6

M.W.:
350.37

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
45.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3251095

Name:
3-(2-(dimethylamino)ethyl)-1H-indol-5-yl acetate H
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Cas Number:
19446-16-3

Mol. Formula:
C16H20N2O6

M.W.:
336.34

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
45.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1927025

Name:
2-Benzo[1,3]dioxol-5-yl-1-methyl-ethylamine

Cas Number:
61614-60-6

Mol. Formula:
C10H13NO2

M.W.:
179.22

18 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
44.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.74

DETAILS

ALA1788248

Name:
[2-(2,5-Dimethoxy-4-methyl-phenyl)-1-methyl-ethyl]
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Cas Number:
92282-59-2

Mol. Formula:
C13H21NO2

M.W.:
223.32

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
30.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA1434583

Name:
2-(4-Iodo-2,5-dimethoxy-phenyl)-1-methyl-ethylamin
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Cas Number:
99665-04-0

Mol. Formula:
C11H16INO2

M.W.:
321.16

30 activity values

11 unique targets

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
44.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA539014

Name:
[2-(3-Isopropyl-quinolin-2-ylsulfanyl)-ethyl]-dime
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Mol. Formula:
C16H23ClN2S

M.W.:
310.89

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
16.13

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA540801

Name:
Dimethyl-[2-(3-methyl-quinolin-2-ylsulfanyl)-ethyl
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Mol. Formula:
C14H19ClN2S

M.W.:
282.84

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
16.13

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA556134

Name:
[2-(7-Methoxy-3-phenyl-quinolin-2-ylsulfanyl)-ethy
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Mol. Formula:
C20H23ClN2OS

M.W.:
374.94

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
25.36

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA541554

Name:
Dimethyl-{2-[3-(4-propoxy-phenyl)-quinolin-2-ylsul
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Mol. Formula:
C22H27ClN2OS

M.W.:
402.99

Type:
Small molecule

AlogP:
5.34

Polar Surface Area:
25.36

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA555008

Name:
{2-[3-(2-Chloro-phenyl)-quinolin-2-ylsulfanyl]-eth
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Mol. Formula:
C19H20Cl2N2S

M.W.:
379.36

Type:
Small molecule

AlogP:
5.21

Polar Surface Area:
16.13

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA543831

Name:
[2-(4-Methoxy-3-o-tolyl-quinolin-2-ylsulfanyl)-eth
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Mol. Formula:
C21H25ClN2OS

M.W.:
388.96

Type:
Small molecule

AlogP:
4.87

Polar Surface Area:
25.36

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA545701

Name:
{2-[3-(4-Fluoro-phenyl)-quinolin-2-ylsulfanyl]-eth
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Mol. Formula:
C19H20ClFN2S

M.W.:
362.90

Type:
Small molecule

AlogP:
4.69

Polar Surface Area:
16.13

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA544999

Name:
Dimethyl-[2-(3-o-tolyl-quinolin-2-ylsulfanyl)-ethy
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Mol. Formula:
C20H23ClN2S

M.W.:
358.94

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
16.13

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA544998

Name:
{2-[3-(4-Methoxy-phenyl)-quinolin-2-ylsulfanyl]-et
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Mol. Formula:
C20H23ClN2OS

M.W.:
374.94

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
25.36

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA544531

Name:
Diethyl-[2-(3-phenyl-quinolin-2-ylsulfanyl)-ethyl]
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Mol. Formula:
C21H25ClN2S

M.W.:
372.97

Type:
Small molecule

AlogP:
5.34

Polar Surface Area:
16.13

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA544294

Name:
[2-(3-Benzyl-quinolin-2-ylsulfanyl)-ethyl]-dimethy
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Mol. Formula:
C20H23ClN2S

M.W.:
358.94

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
16.13

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA544293

Name:
Methyl-[2-(3-phenyl-quinolin-2-ylsulfanyl)-ethyl]-
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Mol. Formula:
C18H19ClN2S

M.W.:
330.88