Compounds

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
187.28

HBA:
12

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4098752

Name:
3-Hydroxy-2,2-dimethyl-thiopropionic acid S-{2-[(2
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Mol. Formula:
C17H24ClN2O9PS

M.W.:
498.88

Type:
Small molecule

AlogP:
1.25

Polar Surface Area:
146.15

HBA:
11

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4097676

Name:
(S)-isopropyl 2-((R)-(((2R,3R,4R,5R)-4-chloro-5-(2
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Mol. Formula:
C24H33ClN3O9P

M.W.:
573.97

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
158.18

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4096706

Name:
3-(benzo[d]thiazol-6-yl)-1-benzyl-1-(1-(pentan-2-y
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Mol. Formula:
C25H32N4OS

M.W.:
436.63

Type:
Small molecule

AlogP:
5.98

Polar Surface Area:
48.47

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4096696

Name:
1-(furan-2-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-
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Mol. Formula:
C21H26F3N3O2

M.W.:
409.45

9 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.21

Polar Surface Area:
48.72

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4096592

Name:
NA

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4096581

Name:
S-2-((S)-(benzylamino)(((2R,3R,4R,5R)-4-chloro-5-(
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Mol. Formula:
C24H33ClN3O9PS

M.W.:
606.03

Type:
Small molecule

AlogP:
2.00

Polar Surface Area:
169.18

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4096457

Name:
sodium-(5S,8S)-1-(3-Chlorophenyl)-5-(cyclohexylmet
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Mol. Formula:
C30H43ClN3NaO9S

M.W.:
680.20

11 activity values

7 unique targets

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
177.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4095615

Name:
5-(4-fluorophenyl)-3-(3-((2S,3R,4S,5S,6R)-3,4,5-tr
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Mol. Formula:
C21H22FNO8

M.W.:
435.40

Type:
Small molecule

AlogP:
0.70

Polar Surface Area:
128.92

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4095605

Name:
rac-(3R,4S)-1-(2-chloro-6-fluorobenzyl)-N,N-dimeth
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Mol. Formula:
C22H25ClFN3

M.W.:
385.91

6 activity values

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
11.41

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4095018

Name:
4-[[2-[4-(Aminomethyl)-1-piperidyl]-2-oxo-ethyl]-[
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Mol. Formula:
C23H27FN4O2

M.W.:
410.49

9 activity values

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
82.59

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4094517

Name:
1-benzyl-3-(4-bromophenyl)-1-(1-(pentan-2-yl)piper
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Mol. Formula:
C24H32BrN3O

M.W.:
458.44

Type:
Small molecule

AlogP:
6.14

Polar Surface Area:
35.58

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4104429

Name:
1-benzyl-3-(4-bromo-2-methylphenyl)-1-(1-(pentan-2
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Mol. Formula:
C25H34BrN3O

M.W.:
472.47

Type:
Small molecule

AlogP:
6.44

Polar Surface Area:
35.58

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4104419

Name:
1-(benzo[d][1,3]dioxol-5-ylmethyl)-1-(1-propylpipe
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Mol. Formula:
C24H28F3N3O3

M.W.:
463.50

9 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.34

Polar Surface Area:
54.04

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4104318

Name:
N-(2-Aminoethyl)-2-((R,R)-dispiro[adamantane-2,3'-
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Mol. Formula:
C20H32N2O4

M.W.:
364.49

15 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
82.81

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4104260

Name:
rac-3-(3-Chlorophenyl)-5-(4-fluorophenyl)-1,3-oxaz
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Mol. Formula:
C15H11ClFNO2

M.W.:
291.71

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
29.54

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4104253

Name:
rac-(3R,4S)-1-(2-fluoro-5-methylbenzyl)-N,N-dimeth
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Mol. Formula:
C23H28FN3

M.W.:
365.50

2 activity values

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
11.41

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4104187

Name:
sodium-(5S,8S)-1-(3-Chlorophenyl)-5-(cyclohexylmet
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Mol. Formula:
C26H35ClN3NaO9S

M.W.:
624.09

12 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
177.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4104185

Name:
NA

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4104180

Name:
(2R,2'R)-isopropyl 2,2'-((((2R,3R,4R,5R)-4-chloro-
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Mol. Formula:
C22H36ClN4O10P

M.W.:
582.98