Compounds

Type:
Unknown

AlogP:
-0.47

Polar Surface Area:
144.52

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3604439

Name:
12-N-(p-Methylsulfonylbenzenesulfonyl)-N'-methyl piperazin-1-yl-matrinic buShow More⌵

Mol. Formula:
C27H44N4O4S2

M.W.:
552.81

Type:
Small molecule

AlogP:
2.37

Polar Surface Area:
81.24

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3604438

Name:
12-N-(p-Methylcarbonyloxybenzenesulfonyl)-N'-methyl piperazin-1-yl-matrinicShow More⌵

Mol. Formula:
C28H44N4O4S

M.W.:
532.75

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
73.40

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3604437

Name:
12-N-(p-Methylcarbonylbenzenesulfonyl)-dimethyl-matrinic butylamine

Mol. Formula:
C25H39N3O3S

M.W.:
461.67

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
60.93

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3604436

Name:
12-N-(p-Methylcarbonylbenzenesulfonyl)-morpholin-1-yl-matrinic butylamine

Mol. Formula:
C27H41N3O4S

M.W.:
503.71

Type:
Small molecule

AlogP:
3.26

Polar Surface Area:
70.16

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3604435

Name:
12-N-(p-Methylcarbonylbenzenesulfonyl)-N'-methyl piperazin-1-yl-matrinic buShow More⌵

Mol. Formula:
C28H44N4O3S

M.W.:
516.75

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
64.17

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3604434

Name:
12-N-(m-Trifluoromethylbenzenesulfonyl)-N'-methyl piperazin-1-yl-matrinic bShow More⌵

Mol. Formula:
C27H41F3N4O2S

M.W.:
542.71

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
47.10

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3604433

Name:
12-N-(p-Cyanobenzenesulfonyl)-dimethyl-matrinic butylamine

Mol. Formula:
C24H36N4O2S

M.W.:
444.65

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
67.65

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3604432

Name:
12-N-(p-Cyanobenzenesulfonyl)-morpholin-1-yl-matrinic butylamine

Mol. Formula:
C26H38N4O3S

M.W.:
486.68

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
76.88

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3604431

Name:
12-N-(p-Cyanobenzenesulfonyl)-N'-methyl piperazin-1-yl-matrinic butylamine

Mol. Formula:
C27H41N5O2S

M.W.:
499.73

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
70.89

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3604430

Name:
12-N-(m-Cyanobenzenesulfonyl)-N'-methyl piperazin-1-yl-matrinic butylamine

Mol. Formula:
C27H41N5O2S

M.W.:
499.73

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
70.89

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3594192

Name:
Norxanthantolide F

Mol. Formula:
C12H14O3

M.W.:
206.24

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.64

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.37

DETAILS

ALA3594191

Name:
Norxanthantolide E

Mol. Formula:
C12H16O3

M.W.:
208.26

Type:
Small molecule

AlogP:
1.72

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.49

DETAILS

ALA3594190

Name:
Norxanthantolide D

Mol. Formula:
C12H16O4

M.W.:
224.26

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3594189

Name:
Norxanthantolide C

Mol. Formula:
C12H16O4

M.W.:
224.26

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3594188

Name:
Norxanthantolide B

Mol. Formula:
C11H14O3

M.W.:
194.23

Type:
Small molecule

AlogP:
1.33

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

ALA3594187

Name:
Norxanthantolide A

Mol. Formula:
C14H20O4

M.W.:
252.31

Type:
Small molecule

AlogP:
2.08

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3594186

Name:
Sibirolide B

Mol. Formula:
C15H16O3

M.W.:
244.29

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

ALA3594185

Name:
Sibirolide A

Mol. Formula:
C15H16O3

M.W.:
244.29