Compounds

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
138.21

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA501862

Name:
2'-Deoxyzebularine 3',5'-Bis[phenyl(benzoxydimethy
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Mol. Formula:
C43H48N4O12P2

M.W.:
874.82

Type:
Small molecule

AlogP:
7.53

Polar Surface Area:
191.84

HBA:
14

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA458611

Name:
2'-Deoxyzebularine 5'-[Phenyl(benzoxydimethylglyci
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Mol. Formula:
C26H30N3O8P

M.W.:
543.51

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
138.21

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA515376

Name:
2'-Deoxy-2'-beta-fluorozebularine 5'-[Phenyl(benzo
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Mol. Formula:
C25H27FN3O8P

M.W.:
547.48

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
138.21

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA506561

Name:
2'-Deoxyzebularine 3',5'-Bis[naphthyl(ethoxydimeth
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Mol. Formula:
C41H48N4O12P2

M.W.:
850.80

35 activity values

Type:
Small molecule

AlogP:
7.48

Polar Surface Area:
191.84

HBA:
14

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA457694

Name:
2'-Deoxyzebularine 5'-[Naphthyl(ethoxydimethylglyc
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Mol. Formula:
C25H30N3O8P

M.W.:
531.50

18 activity values

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
138.21

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA458939

Name:
2'-Deoxyzebularine 5'-[Phenyl(benzoxy-L-alaninyl)]
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Mol. Formula:
C25H28N3O8P

M.W.:
529.49

Type:
Small molecule

AlogP:
2.82

Polar Surface Area:
138.21

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA478399

Name:
2'-Deoxyzebularine 3',5'-Bis[4-chlorophenyl(ethoxy
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Mol. Formula:
C31H38Cl2N4O12P2

M.W.:
791.52

Type:
Small molecule

AlogP:
5.70

Polar Surface Area:
191.84

HBA:
14

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA515534

Name:
2'-Deoxyzebularine 5'-[4-chlorophenyl(ethoxy-L-ala
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Mol. Formula:
C20H25ClN3O8P

M.W.:
501.86

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
138.21

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA463391

Name:
2'-beta-Fluoro-2'-deoxyzebularine-5'-[Phenyl(metho
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Mol. Formula:
C19H23FN3O8P

M.W.:
471.38

Type:
Small molecule

AlogP:
1.19

Polar Surface Area:
138.21

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA463390

Name:
2'-Deoxyzebularine 5'-[Phenyl(methoxy-L-alaninyl)]
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Mol. Formula:
C19H24N3O8P

M.W.:
453.39