Structure

InChI Key GCQYYIHYQMVWLT-HQNLTJAPSA-N
Smile O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br
InChI
InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13BrN2O6
Molecular Weight 349.14
AlogP -1.49
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 124.78
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR DNA polymerase catalytic subunit inhibitor PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 28000 - 10400 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Herpes Zoster 2 D006562 ClinicalTrials
Neuralgia, Postherpetic 2 D051474 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 77181-69-2
ChEBI 32152
ChEMBL CHEMBL70046
DrugBank DB11998
DrugCentral 2463
FDA SRS C7VOZ162LV
PubChem 5282192
SureChEMBL SCHEMBL82640
ZINC ZINC000003653374