Compounds

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
71.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2114991

Name:
(Z)-3-{3-(2-Carboxy-ethyl)-4-[6-(4-methoxy-phenyl)
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Mol. Formula:
C30H30O7

M.W.:
502.56

6 activity values

Type:
Small molecule

AlogP:
5.90

Polar Surface Area:
110.13

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA2112887

Name:
2-[(1S,3S)-1-Hydroxy-3-((E)-3-hydroxy-7-phenyl-hep
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Mol. Formula:
C23H35NO3

M.W.:
373.54

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
60.77

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2112037

Name:
(1S,3S)-1-Hydroxy-3-((E)-3-hydroxy-7-phenyl-hept-1
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Mol. Formula:
C20H27NaO4

M.W.:
354.42

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA2112036

Name:
2-[(1S,3S)-1-Hydroxy-3-((E)-3-hydroxy-7-phenyl-hep
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Mol. Formula:
C23H35NO3

M.W.:
373.54

1 activity values

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
60.77

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2104429

Name:
4-[5-(4-Hydrazonomethyl-phenoxy)-pentyloxy]-N,N-di
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Cas Number:
147398-01-4

Mol. Formula:
C30H41N3O8

M.W.:
571.67

Type:
Small molecule

AlogP:
4.87

Polar Surface Area:
97.87

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA174924

Name:
4-Fluoro-2-[(3S,4R)-4-hydroxy-3-(4-trifluoromethyl
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Mol. Formula:
C24H18F4O4

M.W.:
446.40

Type:
Small molecule

AlogP:
5.49

Polar Surface Area:
66.76

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA168011

Name:
5-Ethyl-4'-methyl-4-[6-methyl-6-(1H-tetrazol-5-yl)
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Mol. Formula:
C24H32N4O2

M.W.:
408.55

Type:
Small molecule

AlogP:
5.36

Polar Surface Area:
83.92

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA167923

Name:
5-Ethyl-3'-methoxy-4-[6-methyl-6-(1H-tetrazol-5-yl
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Mol. Formula:
C24H32N4O3

M.W.:
424.55

Type:
Small molecule

AlogP:
5.06

Polar Surface Area:
93.15

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA353378

Name:
5-Ethyl-3'-fluoro-4-[6-methyl-6-(1H-tetrazol-5-yl)
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Mol. Formula:
C23H29FN4O2

M.W.:
412.51

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
83.92

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA167261

Name:
5-Ethyl-2'-methyl-4-[6-methyl-6-(1H-tetrazol-5-yl)
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Mol. Formula:
C24H32N4O2

M.W.:
408.55

Type:
Small molecule

AlogP:
5.36

Polar Surface Area:
83.92

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA166862

Name:
4'-Dimethylamino-5-ethyl-4-[6-methyl-6-(1H-tetrazo
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Mol. Formula:
C25H35N5O2

M.W.:
437.59

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
87.16

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA167580

Name:
5-Ethyl-4-[6-methyl-6-(1H-tetrazol-5-yl)-heptyloxy
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Mol. Formula:
C24H29F3N4O2

M.W.:
462.52

Type:
Small molecule

AlogP:
6.07

Polar Surface Area:
83.92

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA167850

Name:
4'-Chloro-5-ethyl-4-[6-methyl-6-(1H-tetrazol-5-yl)
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Mol. Formula:
C23H29ClN4O2

M.W.:
428.96

Type:
Small molecule

AlogP:
5.71

Polar Surface Area:
83.92

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA167520

Name:
5-Ethyl-4'-fluoro-4-[6-methyl-6-(1H-tetrazol-5-yl)
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Mol. Formula:
C23H29FN4O2

M.W.:
412.51

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
83.92

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA424361

Name:
5-Ethyl-3'-methyl-4-[6-methyl-6-(1H-tetrazol-5-yl)
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Mol. Formula:
C24H32N4O2

M.W.:
408.55

Type:
Small molecule

AlogP:
5.36

Polar Surface Area:
83.92

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA167972

Name:
5-Ethyl-4'-methoxy-4-[6-methyl-6-(1H-tetrazol-5-yl
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Mol. Formula:
C24H32N4O3

M.W.:
424.55

Type:
Small molecule

AlogP:
5.06

Polar Surface Area:
93.15

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA435273

Name:
5-Ethyl-4-[6-methyl-6-(1H-tetrazol-5-yl)-heptyloxy
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Mol. Formula:
C23H30N4O2

M.W.:
394.52

Type:
Small molecule

AlogP:
5.05

Polar Surface Area:
83.92

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA264039

Name:
[(3S*R*,Z)-3-((3S*R*,E)-3-Hydroxy-7-phenyl-1-hepte
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Mol. Formula:
C23H33NO3

M.W.:
371.52

1 activity values

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA153555

Name:
(1R)-1-{2-[(dimethylamino)oxy]-2-oxoethyl}-3-(3-hy
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Mol. Formula:
C23H35NO4

M.W.:
389.54