General Information of the Compound
Compound ID
CP0172903
Compound Name
FIALURIDINE
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Synonyms
FIAU
Fialuridine
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Structure
Formula
C9H10FIN2O5
Molecular Weight
372.09
Canonical SMILES
OC[C@H]1O[C@H]([C@@H](F)[C@@H]1O)n1cc(I)c(=O)[nH]c1=O
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InChI
InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1
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InChIKey
IPVFGAYTKQKGBM-BYPJNBLXSA-N
CAS
69123-98-4
Physicochemical Property
logP
-1.2701
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
104.55
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
18

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 50313
SID: 14779629
ChEMBL ID
CHEMBL271475
DrugBank ID
DB15427
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01138, Thymidine kinase, cytosolic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000057 Vero Chlorocebus sabaeus (Green monkey)  1
1
Km = 53000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 140 nM
2 Ki = 950 nM
Clinical Information about the Compound
Drug 1 ( Fialuridine )
Drug Name Fialuridine
Company Oclassen Pharmaceuticals Inc
Indication
Hepatitis B virus infection
Phase 2
Target(s)
Herpes simplex virus DNA polymerase UL30 (HSV UL30)
Modulator