BRIVUDINE

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Synonyms
Molecule Category Free-form
UNII 2M3055079H
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ODZBBRURCPAEIQ-PIXDULNESA-N
Smiles OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C\Br)C(=O)NC2=O
InChI
InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13BrN2O5
Molecular Weight 333.14
AlogP -1.03
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 99.1
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human herpesvirus 2 strain G
126000-150000 - - - -
Vaccinia virus
10000-29000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL31634
FDA SRS 2M3055079H
PDB BVD
PubChem 446727
SureChEMBL SCHEMBL99350
ZINC ZINC03653378
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