Compounds

Type:
Small molecule

AlogP:
19.94

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
34

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA1627123

Name:
2,6-diisopropylphenyl 1-(2-methoxyphenyl)-4-(3-met
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Mol. Formula:
C32H39N2NaO6S

M.W.:
602.73

4 activity values

Type:
Small molecule

AlogP:
5.93

Polar Surface Area:
94.17

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3758836

Name:
N-(3-((2S,3R)-2-(4-(methylsulfonamido)phenyl)-4-ox
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Mol. Formula:
C27H28F3N3O6S2

M.W.:
611.66

14 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.73

Polar Surface Area:
121.88

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

Seviteronel

Name:
(S)-1-(6,7-bis(difluoromethoxy)naphthalen-2-yl)-2-
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Cas Number:
1610537-15-9

Mol. Formula:
C18H17F4N3O3

M.W.:
399.34

13 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
80.26

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3249161

Name:
(8R,9R,12S,E)-methyl 12-hydroxy-8,9-bis(hydroxymet
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Mol. Formula:
C20H38O5

M.W.:
358.52

6 activity values

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3249160

Name:
(8R,9R,12R,E)-methyl 12-hydroxy-8,9-bis(hydroxymet
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Mol. Formula:
C20H38O5

M.W.:
358.52

6 activity values

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3249159

Name:
dl-Methyl 15-Hydroxy-10-oxa-9-oxo-13-trans-15-meth
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Mol. Formula:
C21H36O5

M.W.:
368.51

3 activity values

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3244477

Name:
dl-Methyl 15-Hydroxy-10-oxa-9-oxo-13-trans-15-meth
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Mol. Formula:
C21H36O5

M.W.:
368.51

3 activity values

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3249158

Name:
dl-Methyl 15-Hydroxy-10-oxa-9-oxo-13-trans-prosten
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Mol. Formula:
C20H34O5

M.W.:
354.49

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3249157

Name:
dl-Methyl 15-Hydroxy-10-oxa-9-oxo-13-trans-prosten
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Mol. Formula:
C20H34O5

M.W.:
354.49

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3244522

Name:
trans-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dime
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Mol. Formula:
C21H28O3

M.W.:
328.45

4 activity values

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
46.53

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA1093324

Name:
2,6-diisopropylphenyl 1-(2-methoxyphenyl)-4-(3-met
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Mol. Formula:
C32H41ClN2O6S

M.W.:
617.21

Type:
Small molecule

AlogP:
5.93

Polar Surface Area:
94.17

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA550725

Name:
4,4'-(3-aminopyrazine-2,6-diyl)diphenol

Mol. Formula:
C16H13N3O2

M.W.:
279.30

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
92.26

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA549292

Name:
2-Methyl-6-(4-hydroxyphenyl)-8-(4-trifluoromethylp
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Mol. Formula:
C20H14F3N3O2

M.W.:
385.35

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
70.91

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA556069

Name:
2-Methyl-6-(4-hydroxyphenyl)-8-(4-(N,N)-dimethylam
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Mol. Formula:
C21H20N4O2

M.W.:
360.42

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
74.15

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA551007

Name:
4-(5-amino-6-phenylpyrazin-2-yl)phenol

Mol. Formula:
C16H13N3O

M.W.:
263.30

3 activity values

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
72.03

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA561992

Name:
2-Methyl-6-(4-hydroxyphenyl)-8-(4-fluorophenyl)-3,
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Mol. Formula:
C19H14FN3O2

M.W.:
335.34

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
70.91

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA560728

Name:
6,8-bis(4-hydroxyphenyl)-2-methylimidazo[1,2-a]pyr
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Mol. Formula:
C19H15N3O3

M.W.:
333.35

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
91.14

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA564179

Name:
2-Methyl-6-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-3
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Mol. Formula:
C20H17N3O3

M.W.:
347.37