Compounds

Type:
Small molecule

AlogP:
1.90

Polar Surface Area:
129.93

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA2145169

Name:
SID847223

Mol. Formula:
C19H19N3O3

M.W.:
337.38

3 activity values

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
63.16

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA2145110

Name:
SID49668626

Cas Number:
65655-83-6

Mol. Formula:
C16H15NO2S

M.W.:
285.37

34 activity values

10 unique targets

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2145097

Name:
SID85271493

Mol. Formula:
C18H22N4O4

M.W.:
358.40

Type:
Small molecule

AlogP:
1.22

Polar Surface Area:
121.60

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2144913

Name:
SID92763713

Cas Number:
94485-93-5

Mol. Formula:
C11H12N2O5

M.W.:
252.23

Type:
Small molecule

AlogP:
-1.24

Polar Surface Area:
126.56

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2144868

Name:
SID89855585

Cas Number:
7150-42-7

Mol. Formula:
C13H16N2O

M.W.:
216.28

Type:
Small molecule

AlogP:
2.28

Polar Surface Area:
41.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.77

DETAILS

ALA2144841

Name:
SID24831077

Mol. Formula:
C15H19N3O5

M.W.:
321.33

Type:
Small molecule

AlogP:
0.90

Polar Surface Area:
85.15

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2144790

Name:
SID85271463

Cas Number:
1042743-05-4

Mol. Formula:
C20H21N3O6S

M.W.:
431.47

3 activity values

Type:
Small molecule

AlogP:
1.57

Polar Surface Area:
110.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2144768

Name:
SID49730577

Mol. Formula:
C21H28N4O8S

M.W.:
496.54

Type:
Small molecule

AlogP:
-0.27

Polar Surface Area:
126.00

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2144705

Name:
SID49671856

Mol. Formula:
C14H14F3N3O3

M.W.:
329.28

Type:
Small molecule

AlogP:
1.89

Polar Surface Area:
79.25

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA2144547

Name:
SID89853722

Mol. Formula:
C9H16O5

M.W.:
204.22

10 activity values

9 unique targets

Type:
Small molecule

AlogP:
-2.00

Polar Surface Area:
97.99

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2144495

Name:
SID49666386

Cas Number:
855423-32-4

Mol. Formula:
C13H10N2O3

M.W.:
242.23

Type:
Small molecule

AlogP:
2.37

Polar Surface Area:
72.31

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2144438

Name:
SID49648862

Mol. Formula:
C19H24N4O3

M.W.:
356.43

Type:
Small molecule

AlogP:
2.10

Polar Surface Area:
70.95

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA2144363

Name:
SID49717547

Mol. Formula:
C16H20N4OS

M.W.:
316.43

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2144350

Name:
SID51085923

Cas Number:
898421-17-5

Mol. Formula:
C23H19N3O4S

M.W.:
433.49

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
98.13

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2144092

Name:
SID845465

Mol. Formula:
C11H17N5O3

M.W.:
267.29

Type:
Small molecule

AlogP:
0.10

Polar Surface Area:
111.47

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2143981

Name:
SID49670927

Cas Number:
1052406-08-2

Mol. Formula:
C18H29ClN2O4

M.W.:
372.89

Type:
Small molecule

AlogP:
1.76

Polar Surface Area:
62.24

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2143908

Name:
SID49731674

Mol. Formula:
C29H36N4O6

M.W.:
536.63

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
103.29

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2143625

Name:
SID87346851

Cas Number:
836639-37-3

Mol. Formula:
C22H21N7O2

M.W.:
415.46

3 activity values

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
120.31

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2143601

Name:
SID49668442

Mol. Formula:
C21H18BrNO4

M.W.:
428.28