Compounds

Type:
Unknown

AlogP:
5.76

Polar Surface Area:
58.36

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4756522

Name:
N-(1-Carboxy-2-((5-(4-(trifluoromethyl)phenyl)-10,
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Mol. Formula:
C31H30F3NO5S

M.W.:
585.64

7 activity values

4 unique targets

Type:
Unknown

AlogP:
5.68

Polar Surface Area:
117.69

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4778879

Name:
(R)-2-tert-Butoxycarbonylamino-3-[5-(4-trifluorome
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Mol. Formula:
C30H30F3NO4S

M.W.:
557.63

2 activity values

Type:
Unknown

AlogP:
6.81

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4791487

Name:
(R)-2-Amino-N-(2-hydroxyethyl)-3-((5-(4-(trifluoro
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Mol. Formula:
C27H27F3N2O2S

M.W.:
500.59

Type:
Unknown

AlogP:
4.26

Polar Surface Area:
75.35

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4787200

Name:
(R)-2-Acetylamino-3-[5-(4-trifluoromethyl-phenyl)-
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Mol. Formula:
C27H24F3NO3S

M.W.:
499.55

2 activity values

Type:
Unknown

AlogP:
5.42

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5279607

Name:
3-(3-(5-(methylthio)-1,3,4-oxadiazol-2-yl)-9H-pyri
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Mol. Formula:
C20H14N4O2S

M.W.:
374.43

Type:
---

AlogP:
4.86

Polar Surface Area:
87.83

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4089675

Name:
(3aR,10R)-2-Butyl-10-(3-hydroxy-phenyl)-3a,4,9,10-
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Mol. Formula:
C23H23N3O3

M.W.:
389.46

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
76.64

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4750317

Name:
(R)-2-Amino-N-benzyl-3-((5-(4-(trifluoromethyl)phe
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Mol. Formula:
C32H29F3N2OS

M.W.:
546.66

Type:
Unknown

AlogP:
6.47

Polar Surface Area:
55.12

HBA:
3

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4755438

Name:
(R)-2-Amino-N-(2-(dimethylamino)ethyl)-3-((5-(4-(t
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Mol. Formula:
C29H32F3N3OS

M.W.:
527.66

Type:
Unknown

AlogP:
4.83

Polar Surface Area:
58.36

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4754888

Name:
(R)-2-Amino-N-(2-(2-(2-aminoethoxy)ethoxy)ethyl)-3
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Mol. Formula:
C31H36F3N3O3S

M.W.:
587.71

Type:
Unknown

AlogP:
4.26

Polar Surface Area:
99.60

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5272233

Name:
N-(4-bromophenyl)-2-(1-(3-hydroxyphenyl)-9H-pyrido
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Mol. Formula:
C25H18BrN5O2S

M.W.:
532.42

Type:
---

AlogP:
5.48

Polar Surface Area:
102.07

HBA:
4

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5270699

Name:
5-(1-(3-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl)
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Mol. Formula:
C26H19N5OS

M.W.:
449.54

Type:
---

AlogP:
6.31

Polar Surface Area:
82.52

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4295112

Name:
N-(4-acetyl-5-ethyl-5-propyl-4,5-dihydro-1,3,4-thi
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Mol. Formula:
C11H19N3O2S

M.W.:
257.36

Type:
Small molecule

AlogP:
1.90

Polar Surface Area:
61.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4295046

Name:
(R)-N-(4-acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,
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Mol. Formula:
C13H15N3O2S

M.W.:
277.35

Type:
Small molecule

AlogP:
1.86

Polar Surface Area:
61.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4294672

Name:
N-(4-acetyl-5,5-diethyl-4,5-dihydro-1,3,4-thiadiaz
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Mol. Formula:
C10H17N3O2S

M.W.:
243.33

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
61.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4294494

Name:
N-(1-acetyl-4-thia-1,2-diazaspiro[4.6]undec-2-en-3
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Mol. Formula:
C12H19N3O2S

M.W.:
269.37

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
61.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4294466

Name:
N-(4-acetyl-5-(pyridin-4-yl)-4,5-dihydro-1,3,4-thi
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Cas Number:
62236-04-8

Mol. Formula:
C11H12N4O2S

M.W.:
264.31

Type:
Small molecule

AlogP:
1.08

Polar Surface Area:
74.66

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4293322

Name:
N-(4-acetyl-5-methyl-5-(pyridin-4-yl)-4,5-dihydro-
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Mol. Formula:
C12H14N4O2S

M.W.:
278.34

2 activity values

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
74.66

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4292187

Name:
N-(1-acetyl-6-methyl-4-thia-1,2-diazaspiro[4.5]dec
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Mol. Formula:
C12H19N3O2S

M.W.:
269.37

Type:
Small molecule

AlogP:
1.90

Polar Surface Area:
61.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4291086

Name:
N-(1-acetyl-7,7-dimethyl-4-thia-1,2-diazaspiro[4.5
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Mol. Formula:
C13H21N3O2S

M.W.:
283.40