Compounds

ALA521608

Name:
(3S,4R)-4-(1,3-Dioxo-1,3-dihydro-pyrrolo[3,4-c]pyr
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Mol. Formula:
C19H15N3O4

M.W.:
349.35

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
103.52

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA491472

Name:
(3S,4R)-4-(5-Chloro-1,3-dioxo-1,3-dihydro-isoindol
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Mol. Formula:
C20H15ClN2O4

M.W.:
382.80

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
90.63

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA491471

Name:
(3S,4R)-6-Chloro-2-[6-(3-fluoro-benzenesulfonyl)-3
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Mol. Formula:
C24H19ClFNO6S

M.W.:
503.94

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
98.74

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA523142

Name:
(3S,4R)-6-Chloro-2-[6-(4-chloro-benzenesulfonyl)-3
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Mol. Formula:
C24H19Cl2NO6S

M.W.:
520.39

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
98.74

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA491281

Name:
(3S,4R)-6-Chloro-[2-hydroxy-6-(4-methoxy-benzenesu
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Mol. Formula:
C25H22ClNO7S

M.W.:
515.97

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
107.97

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA492076

Name:
(3S,4R)-2-(6-Benzoyl-3-hydroxy-2,2-dimethyl-chroma
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Mol. Formula:
C25H20ClNO5

M.W.:
449.89

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
81.67

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA491674

Name:
(3S,4R)-6-Chloro-2-(6,7-dichloro-3-hydroxy-2,2-dim
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Mol. Formula:
C18H14Cl3NO4

M.W.:
414.67

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
64.60

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA491479

Name:
(3S,4R)-(5-Chloro-3-oxo-3H-benzo[d]isoxazol-2-yl)-
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Mol. Formula:
C22H25ClN2O6S

M.W.:
480.97

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
101.98

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA523312

Name:
(3S,4R)-6-Chloro-2-[3-hydroxy-2,2-dimethyl-6-(pipe
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Mol. Formula:
C23H25ClN2O6S

M.W.:
492.98

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.54

Polar Surface Area:
101.98

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA514789

Name:
(3S,4R)-2-(6-Benzenesulfonyl-3-hydroxy-2,2-dimethy
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Mol. Formula:
C24H20ClNO6S

M.W.:
485.95

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
98.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA473941

Name:
(3S,4R)-2-(6-Benzenesulfonyl-3-hydroxy-2,2-dimethy
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Mol. Formula:
C24H20ClNO6S

M.W.:
485.95

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
98.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA473540

Name:
(3S,4R)-3-Hydroxy-2,2-dimethyl-4-(6-nitro-3-oxo-3H
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Mol. Formula:
C19H15N3O5S

M.W.:
397.41

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
118.39

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA515715

Name:
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxobenzo[d]iso
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Mol. Formula:
C19H16N2O3S

M.W.:
352.42

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
75.25

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA516207

Name:
(3S,4R)-4-(5-chloro-3-oxobenzo[d]isoxazol-2(3H)-yl
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Mol. Formula:
C19H15ClN2O4

M.W.:
370.79

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
88.39

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA473744

Name:
(3S,4R)-4-(6-chloro-3-oxo-3H-benzo[d]isoxazol-2-yl
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Mol. Formula:
C19H15ClN2O4

M.W.:
370.79

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
88.39

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA513987

Name:
(3S,4R)-3-Hydroxy-2,2-dimethyl-4-(3-oxo-3H-benzo[d
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Mol. Formula:
C19H16N2O4

M.W.:
336.35

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
88.39

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA473133

Name:
(3S,4R)-4-(5-Chloro-benzo[d]isoxazol-3-ylamino)-3S
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Mol. Formula:
C25H21ClN2O4

M.W.:
448.91

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.40

Polar Surface Area:
84.59

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA473132

Name:
(3S,4R)-6,7-Dichloro-4-(5-chloro-benzo[d]isoxazol-
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Mol. Formula:
C18H15Cl3N2O3

M.W.:
413.69

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.47

Polar Surface Area:
67.52

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA473750

Name:
(3S,4R)-4-(5-Chloro-benzo[d]isoxazol-3-ylamino)-3-
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Mol. Formula:
C22H26ClN3O5S

M.W.:
479.99

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
104.90

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA473749

Name:
(3S,4R)-4-(5-Chloro-benzo[d]isoxazol-3-ylamino)-6-
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Mol. Formula:
C24H20ClFN2O5S

M.W.:
502.95

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.14

Polar Surface Area:
101.66

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS