Compounds

ALA5092720

Name:
Gwanakoside B

Mol. Formula:
C29H26O11

M.W.:
550.52

11 activity values

11 unique targets

Type:
Unknown

AlogP:
1.35

Polar Surface Area:
194.21

HBA:
11

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4251404

Name:
Methyl 3-(4-(6-(5-(2,4-difluorophenylsulfonamido)-6-methoxypyridin-3-yl)-2HShow More⌵

Mol. Formula:
C28H29F2N5O6S

M.W.:
601.63

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
122.66

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4250377

Name:
N-(5-(4-(3-(Diethylamino)propyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6Show More⌵

Mol. Formula:
C25H36N4O5S

M.W.:
504.65

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
101.07

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4248633

Name:
2,4-Difluoro-N-(2-methoxy-5-(4-(3-morpholino-3-oxopropyl)-3-oxo-3,4-dihydroShow More⌵

Mol. Formula:
C27H26F2N4O7S

M.W.:
588.59

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
127.37

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4248387

Name:
2,4-Difluoro-N-(5-(3-(4-(3-hydroxypropyl)piperazin-1-yl)-2Hbenzo[b][1,4]oxaShow More⌵

Mol. Formula:
C27H29F2N5O5S

M.W.:
573.62

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.26

Polar Surface Area:
116.59

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4247371

Name:
N-(5-(4-(3-(1H-Pyrazol-1-yl)propyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxaziShow More⌵

Mol. Formula:
C24H29N5O5S

M.W.:
499.59

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
115.65

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4247117

Name:
Ethyl 2-(4-(6-(5-(2,4-difluorophenylsulfonamido)-6-methoxypyridin-3-yl)-2H-Show More⌵

Mol. Formula:
C28H29F2N5O6S

M.W.:
601.63

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
122.66

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4246422

Name:
2,4-Difluoro-N-(5-(4-(4-fluorobenzyl)-3-oxo-3,4-dihydro-2Hbenzo[b][1,4]oxazShow More⌵

Mol. Formula:
C27H20F3N3O5S

M.W.:
555.53

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.90

Polar Surface Area:
97.83

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4244827

Name:
N-(2-Methoxy-5-(4-(2-morpholinoethyl)-3-oxo-3,4-dihydro-2Hbenzo[b][1,4]oxazShow More⌵

Mol. Formula:
C24H32N4O6S

M.W.:
504.61

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
110.30

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4244580

Name:
N-(2-Methoxy-5-(3-oxo-4-(3-(2-oxopyridin-1(2H)-yl)propyl)-3,4-dihydro-2H-beShow More⌵

Mol. Formula:
C26H30N4O6S

M.W.:
526.62

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
119.83

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4244138

Name:
2,4-Difluoro-N-(5-(3-(4-(2-hydroxyethyl)piperazin-1-yl)-2Hbenzo[b][1,4]oxazShow More⌵

Mol. Formula:
C26H27F2N5O5S

M.W.:
559.60

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
116.59

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4244021

Name:
2,4-Difluoro-N-(2-methoxy-5-(3-oxo-4-(pyridin-4-ylmethyl)-3,4-dihydro-2H-beShow More⌵

Mol. Formula:
C26H20F2N4O5S

M.W.:
538.53

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
110.72

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4243870

Name:
N-(5-(4-(3-(Dimethylamino)propyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-Show More⌵

Mol. Formula:
C23H32N4O5S

M.W.:
476.60

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
101.07

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4243592

Name:
N-(2-Methoxy-5-(4-(3-morpholinopropyl)-3-oxo-3,4-dihydro-2Hbenzo[b][1,4]oxaShow More⌵

Mol. Formula:
C25H34N4O6S

M.W.:
518.64

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
110.30

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4242016

Name:
2,4-Difluoro-N-(2-methoxy-5-(4-(2-morpholinoethyl)-3-oxo-3,4dihydro-2H-benzShow More⌵

Mol. Formula:
C26H26F2N4O6S

M.W.:
560.58

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
110.30

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4240636

Name:
N-(5-(4-(3-(1H-Imidazol-1-yl)propyl)-3-oxo-3,4-dihydro-2Hbenzo[b][1,4]oxaziShow More⌵

Mol. Formula:
C24H29N5O5S

M.W.:
499.59

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
115.65

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4240371

Name:
N-(2-Methoxy-5-(4-(3-morpholino-3-oxopropyl)-3-oxo-3,4-dihydro-2H-benzo[b][Show More⌵

Mol. Formula:
C25H32N4O7S

M.W.:
532.62

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
127.37

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4239797

Name:
2,4-Difluoro-N-(2-methoxy-5-(3-oxo-4-(3-(2-oxopyridin-1(2H)-yl)propyl)-3,4-Show More⌵

Mol. Formula:
C28H24F2N4O6S

M.W.:
582.59

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
119.83

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4237348

Name:
N-(2-Methoxy-5-(3-oxo-4-(pyridin-4-ylmethyl)-3,4-dihydro-2Hbenzo[b][1,4]oxaShow More⌵

Mol. Formula:
C24H26N4O5S

M.W.:
482.56

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
110.72

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4226989

Name:
2,4-Difluoro-N-(2-methoxy-5-(4-((pyridin-4-ylmethyl)amino)quinazolin-6-yl)pShow More⌵

Mol. Formula:
C26H20F2N6O3S

M.W.:
534.55

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.79

Polar Surface Area:
118.99

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.29

DETAILS