Compounds

ALA4556711

Name:
(R,S)-2-Amino-3-(4-hydroxy-1-propyl-1H-1,2,3-triaz
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Mol. Formula:
C8H14N4O3

M.W.:
214.22

14 activity values

11 unique targets

Type:
Unknown

AlogP:
-0.65

Polar Surface Area:
114.26

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4097333

Name:
6-(4-Amino-phenyl)-8-(3-bromo-4,5-dihydro-isoxazol
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Mol. Formula:
C20H17BrN4O4

M.W.:
457.28

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
98.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4100668

Name:
4-Cyclopropyl-7-phenoxy-3,4-dihydro-2H-1,2,4-benzo
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Mol. Formula:
C16H16N2O3S

M.W.:
316.38

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.70

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.95

DETAILS

ALA4092527

Name:
4-Methyl-7-phenoxy-3,4-dihydro-2H-1,2,4-benzothiad
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Mol. Formula:
C14H14N2O3S

M.W.:
290.34

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA4091984

Name:
4-Cyclopropyl-7-(3-methoxyphenoxy)-3,4-dihydro-2H-
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Cas Number:
1314805-66-7

Mol. Formula:
C17H18N2O4S

M.W.:
346.41

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA4091590

Name:
4-Methyl-7-(2-methylphenoxy)-3,4-dihydro-2H-1,2,4-
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Mol. Formula:
C15H16N2O3S

M.W.:
304.37

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA4089172

Name:
4-Methyl-7-(4-methoxyphenoxy)-3,4-dihydro-2H-1,2,4
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Mol. Formula:
C15H16N2O4S

M.W.:
320.37

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA4088629

Name:
6-(4-Amino-3-methyl-phenyl)-8-(3-bromo-4,5-dihydro
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Mol. Formula:
C22H21BrN4O4

M.W.:
485.34

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
98.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3985768

Name:
7-((5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl)m
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Mol. Formula:
C16H10ClF3N6OS

M.W.:
426.81

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
77.97

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4073898

Name:
4-Cyclopropyl-7-(2-methylphenoxy)-3,4-dihydro-2H-1
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Mol. Formula:
C17H18N2O3S

M.W.:
330.41

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA4073431

Name:
7-Chloro-2,3,4-trimethyl-3,4-dihydro-2H-benzo[1,2,
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Mol. Formula:
C10H13ClN2O2S

M.W.:
260.75

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.76

Polar Surface Area:
40.62

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

ALA4071167

Name:
4-Cyclopropyl-7-(2-methoxyphenoxy)-3,4-dihydro-2H-
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Mol. Formula:
C17H18N2O4S

M.W.:
346.41

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA4070694

Name:
4-Methyl-7-(3-methylphenoxy)-3,4-dihydro-2H-1,2,4-
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Mol. Formula:
C15H16N2O3S

M.W.:
304.37

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA4062524

Name:
4-Cyclopropyl-7-(3-methylphenoxy)-3,4-dihydro-2H-1
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Mol. Formula:
C17H18N2O3S

M.W.:
330.41

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA4062069

Name:
4-Methyl-7-(2-methoxyphenoxy)-3,4-dihydro-2H-1,2,4
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Mol. Formula:
C15H16N2O4S

M.W.:
320.37

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA4060993

Name:
4-Methyl-7-(3-methoxyphenoxy)-3,4-dihydro-2H-1,2,4
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Mol. Formula:
C15H16N2O4S

M.W.:
320.37

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA4084231

Name:
4-Cyclopropyl-7-(4-methylphenoxy)-3,4-dihydro-2H-1
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Mol. Formula:
C17H18N2O3S

M.W.:
330.41

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA4083809

Name:
4-Methyl-7-(4-methylphenoxy)-3,4-dihydro-2H-1,2,4-
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Mol. Formula:
C15H16N2O3S

M.W.:
304.37

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA4082987

Name:
6-(4-Amino-3-methyl-phenyl)-8-(3-bromo-4,5-dihydro
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Mol. Formula:
C21H19BrN4O4

M.W.:
471.31

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
98.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4081714

Name:
4-Cyclopropyl-7-(4-methoxyphenoxy)-3,4-dihydro-2H-
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Mol. Formula:
C17H18N2O4S

M.W.:
346.41

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
67.87

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS