Compounds

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
44.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2104047

Name:
(S)2-Amino-1-phenyl-propan-1-one

Cas Number:
71031-15-7

Mol. Formula:
C9H11NO

M.W.:
149.19

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.22

Polar Surface Area:
43.09

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA2079629

Name:
(-)2-(4-Methoxy-phenyl)-1-methyl-ethylamine

Cas Number:
58993-79-6

Mol. Formula:
C10H15NO

M.W.:
165.24

20 activity values

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
35.25

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.74

DETAILS

ALA1788278

Name:
(-)2-(2,5-Dimethoxy-4-nitro-phenyl)-1-methyl-ethyl
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Cas Number:
64778-74-1

Mol. Formula:
C11H16N2O4

M.W.:
240.26

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
87.62

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1744019

Name:
6,7-Dichloro-2-piperazin-1-yl-quinoxaline: HCl

Mol. Formula:
C12H13Cl3N4

M.W.:
319.62

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
41.05

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA1743987

Name:
6-Chloro-2-piperazin-1-yl-quinoxaline: HCl

Mol. Formula:
C12H14Cl2N4

M.W.:
285.18

7 activity values

Type:
Small molecule

AlogP:
1.69

Polar Surface Area:
41.05

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA1743984

Name:
6-Nitro-2-piperazin-1-yl-quinoxaline: HCl

Cas Number:
55686-46-9

Mol. Formula:
C12H14ClN5O2

M.W.:
295.73

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
84.19

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1743966

Name:
3-Phenylsulfanyl-2-piperazin-1-yl-6-trifluoromethy
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Mol. Formula:
C19H18ClF3N4S

M.W.:
426.90

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
41.05

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1743965

Name:
5-Chloro-2-piperazin-1-yl-quinoxaline: HCl

Mol. Formula:
C12H14Cl2N4

M.W.:
285.18

Type:
Small molecule

AlogP:
1.69

Polar Surface Area:
41.05

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA1743929

Name:
6-Chloro-3-phenylsulfanyl-2-piperazin-1-yl-quinoxa
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Mol. Formula:
C18H18Cl2N4S

M.W.:
393.34

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
41.05

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA1743925

Name:
5-Methoxy-2-piperazin-1-yl-quinoxaline: HCl

Mol. Formula:
C13H17ClN4O

M.W.:
280.76

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
50.28

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA1743614

Name:
1-(2-Dimethylamino-ethyl)-3-piperazin-1-yl-1H-quin
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Mol. Formula:
C16H24ClN5O

M.W.:
337.86

Type:
Small molecule

AlogP:
0.37

Polar Surface Area:
53.40

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA1204137

Name:
(8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-dip
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Cas Number:
81185-05-9

Mol. Formula:
C17H28ClNO

M.W.:
297.87

Type:
Small molecule

AlogP:
3.67

Polar Surface Area:
12.47

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA1204120

Name:
7-(Butyl-propyl-amino)-5,6,7,8-tetrahydro-naphthal
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Cas Number:
81185-38-8

Mol. Formula:
C17H28BrNO

M.W.:
342.32

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA1202249

Name:
7-Dibutylamino-5,6,7,8-tetrahydro-naphthalen-1-ol
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Cas Number:
81185-39-9

Mol. Formula:
C18H30BrNO

M.W.:
356.35

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA1202248

Name:
7-Piperidin-1-yl-5,6,7,8-tetrahydro-naphthalen-1-o
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Cas Number:
81185-41-3

Mol. Formula:
C15H22BrNO

M.W.:
312.25

Type:
Small molecule

AlogP:
2.74

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.80

DETAILS

ALA1202247

Name:
7-(Benzyl-propyl-amino)-5,6,7,8-tetrahydro-naphtha
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Mol. Formula:
C20H26BrNO

M.W.:
376.34

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA1202246

Name:
7-(Ethyl-propyl-amino)-5,6,7,8-tetrahydro-naphthal
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Cas Number:
81185-37-7

Mol. Formula:
C15H24BrNO

M.W.:
314.27

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA1202244

Name:
7-Methylamino-5,6,7,8-tetrahydro-naphthalen-1-ol h
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Cas Number:
81185-32-2

Mol. Formula:
C11H16BrNO

M.W.:
258.16