Compounds

ALA214238

Name:
5-acetyl-7-oxo-1,2,3,3a,4,5,7,10-octahydro-5,10,11
Show More⌵

Mol. Formula:
C16H14N4O5

M.W.:
342.31

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.90

Polar Surface Area:
123.93

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA214187

Name:
3a-methyl-7-oxo-2,3,3a,4,7,10-hexahydro-1H-5-oxa-1
Show More⌵

Mol. Formula:
C15H15N3O4

M.W.:
301.30

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
95.78

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA213450

Name:
5-methyl-7-oxo-1,2,3,3a,4,5,7,10-octahydro-5,10,11
Show More⌵

Mol. Formula:
C15H16N4O3

M.W.:
300.32

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.45

Polar Surface Area:
89.79

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA209592

Name:
(S)-4-allyl-7-oxo-2,3,(S)-3a,4,7,10-hexahydro-1H-5
Show More⌵

Mol. Formula:
C17H17N3O4

M.W.:
327.34

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
95.78

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA377209

Name:
7-oxo-1,2,3,3a,4,5,7,10-octahydro-5,10,11,11b-tetr
Show More⌵

Mol. Formula:
C14H14N4O3

M.W.:
286.29

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
98.58

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA211569

Name:
3a-allyl-7-oxo-2,3,3a,4,7,10-hexahydro-1H-5-oxa-10
Show More⌵

Mol. Formula:
C17H17N3O4

M.W.:
327.34

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
95.78

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA378987

Name:
7-oxo-5-phenyl-1,2,3,3a,4,5,7,10-octahydro-5,10,11
Show More⌵

Mol. Formula:
C20H18N4O3

M.W.:
362.39

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
89.79

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA214071

Name:
4,7-dioxo-1,2,3,3a,4,5,7,10-octahydro-5,10,11,11b-
Show More⌵

Mol. Formula:
C14H12N4O4

M.W.:
300.27

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
115.65

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA425245

Name:
(R)-10-(2,4-dimethoxy-benzyl)-7-oxo-2,3,3a,4,7,10-
Show More⌵

Mol. Formula:
C23H23N3O6

M.W.:
437.45

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
103.12

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA385354

Name:
(S)-10-(2,4-dimethoxy-benzyl)-7-oxo-2,3,3a,4,7,10-
Show More⌵

Mol. Formula:
C23H23N3O6

M.W.:
437.45

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
103.12

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA209810

Name:
9-oxo-3,4,6,9-tetrahydro-2H-[1,4]oxazino[3,2-b][1,
Show More⌵

Mol. Formula:
C11H9N3O4

M.W.:
247.21

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.84

Polar Surface Area:
104.57

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA378986

Name:
4-ethyl-8-oxo-3,4,5,8-tetrahydro-2H-1-oxa-4,5,10-t
Show More⌵

Mol. Formula:
C13H13N3O4

M.W.:
275.26

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.25

Polar Surface Area:
95.78

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA213848

Name:
4-methyl-8-oxo-3,4,5,8-tetrahydro-2H-1-oxa-4,5,10-
Show More⌵

Mol. Formula:
C12H11N3O4

M.W.:
261.24

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.86

Polar Surface Area:
95.78

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA211431

Name:
8-oxo-1,2,3,4,4a,5,8,11-octahydro-6-oxa-11,12,12bt
Show More⌵

Mol. Formula:
C15H15N3O4

M.W.:
301.30

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
95.78

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA211321

Name:
6-Oxo-1,2,(S)-2a,3,6,9-hexahydro-4-oxa-9,10,10b-tr
Show More⌵

Mol. Formula:
C13H11N3O4

M.W.:
273.25

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
95.78

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA377191

Name:
(R)-4-allyl-7-oxo-2,3,(S)-3a,4,7,10-hexahydro-1H-5
Show More⌵

Mol. Formula:
C17H17N3O4

M.W.:
327.34

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
95.78

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA379356

Name:
(R)-4-methyl-7-oxo-2,3,3a,4,7,10-hexahydro-1H-5-ox
Show More⌵

Mol. Formula:
C15H15N3O4

M.W.:
301.30

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
95.78

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA211420

Name:
(S)-4-methyl-7-oxo-2,3,3a,4,7,10-hexahydro-1H-5-ox
Show More⌵

Mol. Formula:
C15H15N3O4

M.W.:
301.30

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
95.78

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA209653

Name:
(R)-2-hydroxy-7-oxo-2,3,(S)-3a,4,7,10-hexahydro-1H
Show More⌵

Mol. Formula:
C14H13N3O5

M.W.:
303.27

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.37

Polar Surface Area:
116.01

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA437692

Name:
(S)-2-amino-7-oxo-2,3,(S)-3a,4,7,10-hexahydro-1H-5
Show More⌵

Mol. Formula:
C14H14N4O4

M.W.:
302.29

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
121.80

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.69

DETAILS