Compounds

Type:
Unknown

AlogP:
2.00

Polar Surface Area:
75.63

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4859690

Name:
(Z)-4-(4-(Carboxymethyl)phenoxy)-2-methylbut-2-eno
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Mol. Formula:
C13H14O5

M.W.:
250.25

9 activity values

Type:
Unknown

AlogP:
1.72

Polar Surface Area:
83.83

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1093212

Name:
5-hydroxy-1-(4-(1-isobutyl-1H-pyrazol-4-yl)benzyl)
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Mol. Formula:
C24H27N3O4

M.W.:
421.50

3 activity values

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
97.35

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1092977

Name:
5-hydroxy-1-(4-(1-methyl-1H-pyrazol-4-yl)benzyl)-4
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Mol. Formula:
C21H21N3O4

M.W.:
379.42

11 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.37

Polar Surface Area:
97.35

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1093880

Name:
1-(4-(1H-imidazol-1-yl)benzyl)-5-hydroxy-4-oxo-1,4
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Mol. Formula:
C20H19N3O4

M.W.:
365.39

3 activity values

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
97.35

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1093237

Name:
1-((5-(4-fluorophenyl)pyridin-2-yl)methyl)-5-hydro
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Mol. Formula:
C22H19FN2O4

M.W.:
394.40

3 activity values

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
92.42

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1089570

Name:
1-(biphenyl-4-ylmethyl)-4-oxo-4,5,6,7-tetrahydro-1
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Mol. Formula:
C22H19NO3

M.W.:
345.40

Type:
Small molecule

AlogP:
3.75

Polar Surface Area:
59.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1091936

Name:
1-(biphenyl-4-ylmethyl)-4-oxo-1,4,5,6,7,8-hexahydr
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Mol. Formula:
C23H21NO3

M.W.:
359.43

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
59.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1091934

Name:
1-(biphenyl-4-ylmethyl)-4,5-dioxo-1,4,5,6,7,8-hexa
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Mol. Formula:
C23H19NO4

M.W.:
373.41

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
76.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1077671

Name:
(1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-y
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Mol. Formula:
C48H62N6O15

M.W.:
963.05

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
243.04

HBA:
17

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA1086046

Name:
N-(((6aR,7R,10aS)-1,4-difluoro-10a-(4-(trifluorome
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Mol. Formula:
C22H22F5NO5S2

M.W.:
539.54

11 activity values

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
89.54

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1083358

Name:
6-Fluoro-2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-
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Mol. Formula:
C23H22FN7O

M.W.:
431.48

46 activity values

11 unique targets

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
80.04

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1095425

Name:
(2S)-cyclopentyl 2-((((2R,5R)-5-(6-amino-9H-purin-
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Mol. Formula:
C24H28FN6O6P

M.W.:
546.50

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
152.71

HBA:
11

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA1094328

Name:
(2S,2'S)-diethyl 2,2'-((((2R,5R)-5-(6-amino-9H-pur
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Mol. Formula:
C32H37FN7O7P

M.W.:
681.66

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
181.81

HBA:
12

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA1094327

Name:
(2S,2'S)-dipropyl 2,2'-((((2R,5R)-5-(6-amino-9H-pu
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Mol. Formula:
C34H41FN7O7P

M.W.:
709.72

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
181.81

HBA:
12

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4861415

Name:
Sinuxylamide B

Mol. Formula:
C19H25NO4

M.W.:
331.41

11 activity values

Type:
Unknown

AlogP:
2.78

Polar Surface Area:
75.63

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4848456

Name:
Sinuxylamide C

Mol. Formula:
C18H23NO4

M.W.:
317.39

9 activity values

Type:
Unknown

AlogP:
2.39

Polar Surface Area:
75.63

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5196017

Name:
4-(5-(chloromethyl)-1,2,4-oxadiazol-3-yl)-N-(2-oxo
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Mol. Formula:
C19H12ClN3O4

M.W.:
381.78

2 activity values

1 unique targets

Type:
---

AlogP:
3.83

Polar Surface Area:
98.23

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA5188506

Name:
4-((2S,4R,5S)-4,5-dihydroxytetrahydro-2H-thiopyran
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Mol. Formula:
C12H13NO2S2

M.W.:
267.38

1 activity values

1 unique targets

Type:
---

AlogP:
1.84

Polar Surface Area:
64.25

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA5186212

Name:
(2-(1-(4-fluorophenyl)-2-methyl-5-(4-(methylsulfon
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Mol. Formula:
C21H21FN2O6S

M.W.:
448.47