Compounds

Type:
Small molecule

AlogP:
2.21

Polar Surface Area:
96.27

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3736067

Name:
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-(3-(trifluo
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Mol. Formula:
C23H21F5N4O3S

M.W.:
528.50

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
90.45

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3736511

Name:
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-(phenylsulf
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Mol. Formula:
C22H22F2N4O3S

M.W.:
460.51

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
90.45

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3736423

Name:
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-(1-methyl-1
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Mol. Formula:
C20H22F2N6O3S

M.W.:
464.50

8 activity values

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
108.27

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3735852

Name:
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-(1-methyl-1
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Mol. Formula:
C20H22F2N6O3S

M.W.:
464.50

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
108.27

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3736085

Name:
(2R,3S,5R)-5-(2-(cyclopentylsulfonyl)pyrrolo[3,4-c
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Mol. Formula:
C21H26F2N4O3S

M.W.:
452.53

12 activity values

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
90.45

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3735329

Name:
(2R,3S,5R)-5-(2-(cyclopropylsulfonyl)pyrrolo[3,4-c
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Mol. Formula:
C19H22F2N4O3S

M.W.:
424.47

18 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
90.45

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3736190

Name:
(2R,3S,5R)-5-(1-(cyclopropylsulfonyl)pyrrolo[3,4-c
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Mol. Formula:
C19H22F2N4O3S

M.W.:
424.47

12 activity values

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
90.45

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3735865

Name:
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-(isopropyls
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Mol. Formula:
C19H24F2N4O3S

M.W.:
426.49

11 activity values

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
90.45

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3734912

Name:
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-(propylsulf
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Mol. Formula:
C19H24F2N4O3S

M.W.:
426.49

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
90.45

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3735281

Name:
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-(ethylsulfo
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Mol. Formula:
C18H22F2N4O3S

M.W.:
412.46

17 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
90.45

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3736188

Name:
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-(trifluorom
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Mol. Formula:
C17H17F5N4O3S

M.W.:
452.41

Type:
Small molecule

AlogP:
2.03

Polar Surface Area:
90.45

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3645492

Name:
US8592371, 3

Mol. Formula:
C21H26F2N4O3S

M.W.:
452.53

13 activity values

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
90.45

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3330073

Name:
(2S,3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophe
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Mol. Formula:
C18H20F3N3O

M.W.:
351.37

35 activity values

11 unique targets

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
70.12

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2425062

Name:
(2R,3S,5R)-5-(2-cyclopropyl-6H-pyrrolo[3,4-d]pyrim
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Mol. Formula:
C20H19F3N4O

M.W.:
388.39

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
65.96

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2206482

Name:
(R)-3-Amino-4-(2-fluoro-phenyl)-N-{4-[4-(4-fluoro-
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Mol. Formula:
C24H25F2N3O3S2

M.W.:
505.61

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
102.15

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2022534

Name:
(S)-N-(2-(2-cyanopiperidin-1-yl)-2-oxoethyl)benzam
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Mol. Formula:
C15H17N3O2

M.W.:
271.32

5 activity values

Type:
Small molecule

AlogP:
1.32

Polar Surface Area:
73.20

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA2022523

Name:
N-(2-oxo-2-(pyrrolidin-1-yl)ethyl)benzamide

Cas Number:
95204-52-7

Mol. Formula:
C13H16N2O2

M.W.:
232.28

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.04

Polar Surface Area:
49.41

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA2021541

Name:
(2R)-4-[(5S)-5-methyl-3-(trifluoromethyl)-5,6-dihy
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Mol. Formula:
C19H20ClF6N3O

M.W.:
455.83