Compounds

2 unique targets

Type:
Unknown

AlogP:
4.08

Polar Surface Area:
109.58

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3706741

Name:
(Z)-7-[(1R,2S,5R)-2-(4a,5-Dihydro-quinoline-8-sulf
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Mol. Formula:
C21H25FN2O4S

M.W.:
420.51

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
96.36

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3354619

Name:
N-(5-((3-benzyl-4-hydroxy-2-oxocyclopent-3-en-1-yl
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Mol. Formula:
C29H28ClNO4S

M.W.:
522.07

Type:
Small molecule

AlogP:
5.36

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3354618

Name:
4-chloro-N-(5-((3-(2,6-dimethyl phenyl)-4-hydroxy-
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Mol. Formula:
C30H30ClNO4S

M.W.:
536.09

7 activity values

Type:
Small molecule

AlogP:
5.89

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3354617

Name:
4-chloro-N-(5-((3-(2,6-dimethylphenyl)-4-isobutoxy
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Mol. Formula:
C34H38ClNO4S

M.W.:
592.20

1 activity values

Type:
Small molecule

AlogP:
7.01

Polar Surface Area:
72.47

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3354616

Name:
4-chloro-N-(5-((4-hydroxy-3-(4-methoxyphenyl)-2-ox
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Mol. Formula:
C29H28ClNO5S

M.W.:
538.07

Type:
Small molecule

AlogP:
5.29

Polar Surface Area:
92.70

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3354615

Name:
4-chloro-N-(5-((3-(4-fluorophenyl)-4-hydroxy-2-oxo
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Mol. Formula:
C28H25ClFNO4S

M.W.:
526.03

Type:
Small molecule

AlogP:
5.42

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3354614

Name:
4-chloro-N-(5-((4-hydroxy-2-oxo-3-phenylcyclopent-
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Mol. Formula:
C28H26ClNO4S

M.W.:
508.04

Type:
Small molecule

AlogP:
5.28

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3354613

Name:
4-Chloro-N-(5-((4-hydroxy-3-methyl-2-oxocyclopent-
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Mol. Formula:
C23H24ClNO4S

M.W.:
445.97

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3350918

Name:
7-(3-Hexylsulfanylmethyl-7-oxa-bicyclo[2.2.1]hept-
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Mol. Formula:
C20H34O3S

M.W.:
354.56

2 unique targets

Type:
Small molecule

AlogP:
5.29

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3349042

Name:
7-(3-Hexylsulfanylmethyl-7-oxa-bicyclo[2.2.1]hept-
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Mol. Formula:
C20H34O3S

M.W.:
354.56

31 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.29

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3335483

Name:
4-Chloro-N-(3-((3-cyclohexyl-4-hydroxy-2-oxocyclop
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Mol. Formula:
C26H30ClNO4S

M.W.:
488.05

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3335482

Name:
(+/-)-4-Chloro-N-(3-((4-hydroxy-2-oxo-3-phenylcycl
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Mol. Formula:
C26H24ClNO4S

M.W.:
482.00

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3335481

Name:
2-(2,6-dimethylphenyl)-3-hydroxy-5-((5,6,7,8-tetra
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Mol. Formula:
C24H26O2

M.W.:
346.47

Type:
Small molecule

AlogP:
5.28

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3335473

Name:
2-(6-(4-chlorophenylsulfonamido)-5,6,7,8-tetrahydr
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Mol. Formula:
C18H18ClNO4S

M.W.:
379.87

4 activity values

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
83.47

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3326603

Name:
4-chloro-N-(3-(3-hydroxy-4-oxocyclopent-2-enyl)phe
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Mol. Formula:
C19H18ClNO4S

M.W.:
391.88

1 activity values

Type:
Small molecule

AlogP:
3.36

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2387699

Name:
2-(5-methyl-1-(2-(morpholinosulfonyl)benzyl)-3-phe
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Cas Number:
1379445-54-1

Mol. Formula:
C23H25N3O5S

M.W.:
455.54

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
101.73

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2387697

Name:
2-(5-methyl-1-(2-phenoxybenzyl)-3-phenyl-1H-pyrazo
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Mol. Formula:
C25H22N2O3

M.W.:
398.46

Type:
Small molecule

AlogP:
5.33

Polar Surface Area:
64.35

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2387694

Name:
2-(1-(2-benzylbenzyl)-5-methyl-3-phenyl-1H-pyrazol
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Mol. Formula:
C26H24N2O2

M.W.:
396.49

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
55.12

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2385114

Name:
2-(3-hydroxy-5-methyl-1-(2-(phenylsulfonyl)benzyl)
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Mol. Formula:
C19H18N2O5S

M.W.:
386.43

4 activity values