UPRIFOSBUVIR

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Synonyms
Status
Molecule Category Free-form
UNII JW31KPS26S

Structure

InChI Key SFPFZQKYPOWCSI-KHFYHRBSSA-N
Smiles CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1
InChI
InChI=1S/C22H29ClN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16-,18-,20-,22-,36-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29ClN3O9P
Molecular Weight 545.91
AlogP 1.93
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 158.18
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus (isolate Con1)
323 - - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3833371
DrugBank DB15206
FDA SRS JW31KPS26S
PubChem 90055716
SureChEMBL SCHEMBL15588599
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