Compounds

ALA460152

Name:
2-(3-Butyronitrile)-12-(2-hydroxyethyl)-13,14-dihy
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Mol. Formula:
C28H25N3O3

M.W.:
451.53

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
87.28

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA518344

Name:
2-Acetonitrile-12-(2-hydroxyethyl)-13,14-dihydro-n
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Mol. Formula:
C26H21N3O3

M.W.:
423.47

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
87.28

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA459308

Name:
2-(2-Hydroxyethoxy)-12-(2-hydroxyethyl)-13,14-dihy
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Mol. Formula:
C26H24N2O4

M.W.:
428.49

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
83.72

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA467625

Name:
2-(2-Benzyloxyethoxy)-12-(2-hydroxyethyl)-13,14-di
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Mol. Formula:
C33H30N2O4

M.W.:
518.61

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.39

Polar Surface Area:
72.72

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA459307

Name:
2-Methoxyethoxy-12-(2-hydroxyethyl)-13,14-dihydron
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Mol. Formula:
C27H26N2O4

M.W.:
442.52

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.82

Polar Surface Area:
72.72

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA460577

Name:
2-(2-Pyridylmethyl)-12-(2-hydroxyethyl)-13,14-dihy
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Mol. Formula:
C30H25N3O3

M.W.:
475.55

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.77

Polar Surface Area:
76.38

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA460360

Name:
2-Cyclohexyloxy-12-(2-hydroxyethyl)-13,14-dihydro-
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Mol. Formula:
C30H30N2O3

M.W.:
466.58

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.51

Polar Surface Area:
63.49

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA517743

Name:
2-[2-Cyclopentyloxy]-12-(2-hydroxyethyl)-13,14-tet
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Mol. Formula:
C29H28N2O3

M.W.:
452.55

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
63.49

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA461846

Name:
2-[2-Cyclopropylmethoxy]-12-(2-hydroxyethyl)-13,14
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Mol. Formula:
C28H26N2O3

M.W.:
438.53

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.58

Polar Surface Area:
63.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA459508

Name:
2-Hydroxy-12-(2-hydroxyethyl)-13,14-dihydronaphtho
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Mol. Formula:
C24H20N2O3

M.W.:
384.44

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.50

Polar Surface Area:
74.49

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA460990

Name:
2-Isopropoxy-12-(2-hydroxyethyl)-13,14-dihydronaph
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Cas Number:
475471-77-3

Mol. Formula:
C27H26N2O3

M.W.:
426.52

36 activity values

24 unique targets

Type:
Small molecule

AlogP:
4.58

Polar Surface Area:
63.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA517117

Name:
2-Methoxy-12-(3-hydroxypropyl)-13,14-dihydronaphth
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Mol. Formula:
C26H24N2O3

M.W.:
412.49

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
63.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA460989

Name:
2-Methoxy-12-(2-hydroxyethyl)-13,14-dihydronaphtho
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Cas Number:
263175-33-3

Mol. Formula:
C25H22N2O3

M.W.:
398.46

35 activity values

24 unique targets

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
63.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA510795

Name:
3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.0^{2
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Mol. Formula:
C24H20N2O2

M.W.:
368.44

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
54.26

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA494302

Name:
2-Hydroxy-13,14-dihydronaphthol[2,1-a]pyrrolo[3,4-
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Mol. Formula:
C22H16N2O2

M.W.:
340.38

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.04

Polar Surface Area:
65.12

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA492258

Name:
2-Isopropoxy-13,14-dihydronaphthol[2,1-a]pyrrolo[3
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Mol. Formula:
C25H22N2O2

M.W.:
382.46

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
54.12

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA492257

Name:
2-Methoxy-13,14-dihydronaphthol[2,1-a]pyrrolo[3,4-
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Mol. Formula:
C23H18N2O2

M.W.:
354.41

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
54.12

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA374722

Name:
13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{3,8}.0^{11
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Mol. Formula:
C21H14N2O

M.W.:
310.36

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
44.89

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA374353

Name:
13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{3,8}.0^{11
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Mol. Formula:
C21H14N2O

M.W.:
310.36

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
44.89

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA375085

Name:
12,13-dihydro-6H,7H,14H-naphthyl-[3,4-a]pyrrolo[3,
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Mol. Formula:
C22H16N2O

M.W.:
324.38

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.33

Polar Surface Area:
44.89

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.50

DETAILS