Compounds

ALA1631222

Name:
1-(4-thio-beta-D-arabinofuranosyl)-5-fluorocytosin
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Mol. Formula:
C9H12FN3O4S

M.W.:
277.28

8 activity values

3 unique targets

Type:
Small molecule

AlogP:
-1.71

Polar Surface Area:
121.60

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

Thiarabine

Name:
1-(4-thio-beta-D-arabinofuranosyl)-cytosine

Cas Number:
26599-17-7

Mol. Formula:
C9H13N3O4S

M.W.:
259.29

16 activity values

6 unique targets

Type:
Small molecule

AlogP:
-1.85

Polar Surface Area:
121.60

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1631220

Name:
1-(2-deoxy-3, 5-di-Oacetyl-4-thio)-5-iodouridine

Mol. Formula:
C13H15IN2O6S

M.W.:
454.24

8 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.64

Polar Surface Area:
107.46

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1631219

Name:
1-(2-deoxy-4-thio-beta-Dribofuranosyl)-5-iodouraci
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Mol. Formula:
C9H11IN2O4S

M.W.:
370.17

112 activity values

12 unique targets

Type:
Small molecule

AlogP:
-0.50

Polar Surface Area:
95.32

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1631218

Name:
1-(2-deoxy-4-thio-beta-D-ribofuranosyl)-5-trifluor
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Mol. Formula:
C10H11F3N2O4S

M.W.:
312.27

12 activity values

5 unique targets

Type:
Small molecule

AlogP:
-0.09

Polar Surface Area:
95.32

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1629730

Name:
1-(2-deoxy-4-thio-beta-D-ribofuranosyl)-5-bromoura
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Mol. Formula:
C9H11BrN2O4S

M.W.:
323.17

12 activity values

5 unique targets

Type:
Small molecule

AlogP:
-0.34

Polar Surface Area:
95.32

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA514621

Name:
(3S)-butyl 3-(((2-(6-amino-9H-purin-9-yl)ethoxy)me
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Mol. Formula:
C23H40N7O6P

M.W.:
541.59

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
172.58

HBA:
11

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA471467

Name:
(S)-1-(3-Hydroxy-2-phosphonylmethoxypropyl)adenine

Mol. Formula:
C9H16N5O5P

M.W.:
305.23

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.14

Polar Surface Area:
157.29

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA518795

Name:
isopropyl 2-((((R)-1-(6-amino-9H-purin-9-yl)propan
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Cas Number:
379270-36-7

Mol. Formula:
C21H29N6O5P

M.W.:
476.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
143.48

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA460208

Name:
isopropyl 2-(((2-(2-amino-6-(cyclopropylamino)-9H-
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Mol. Formula:
C23H32N7O5P

M.W.:
517.53

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
155.51

HBA:
11

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA460207

Name:
2-[(S)-5-(4-Amino-2-oxo-2H-pyrimidin-1-ylmethyl)-2
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Mol. Formula:
C13H21N4O6P

M.W.:
360.31

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.07

Polar Surface Area:
134.77

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA457970

Name:
(2-(6-(allylamino)-2-amino-9H-purin-9-yl)ethoxy)me
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Mol. Formula:
C11H17N6O4P

M.W.:
328.27

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.16

Polar Surface Area:
148.41

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA200935

Name:
deazaneplanocin A

Mol. Formula:
C12H14N4O3

M.W.:
262.27

12 activity values

9 unique targets

Type:
Small molecule

AlogP:
-0.79

Polar Surface Area:
117.42

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS