Danoprevir sodiumProduct ingredient for Danoprevir
- Name
- Danoprevir sodium
- Drug Entry
- Danoprevir
Danoprevir has been used in trials studying the treatment of Hepatitis C, Chronic.
- Accession Number
- DBSALT002071
- Structure
Structure for Danoprevir sodium (DBSALT002071)
- Synonyms
- Not Available
- External IDs
- ITMN-191 / R-7227 / R7227 / RO-5190591-001 / RO5190591-001
- UNII
- 217RJI972K
- CAS Number
- 916826-48-7
- Weight
- Average: 753.82
Monoisotopic: 753.28197167 - Chemical Formula
- C35H45FN5NaO9S
- InChI Key
- GXYYUDQAGCVAGJ-HHGSPMIASA-M
- InChI
- InChI=1S/C35H46FN5O9S.Na/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40;/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H3,37,38,39,42,44,45);/q;+1/p-1/b11-7-;/t22-,23-,27+,28+,35-;/m1./s1
- IUPAC Name
- sodium [(1S,4R,6S,7Z,14S,18R)-14-{[(tert-butoxy)carbonyl]amino}-18-(4-fluoro-2,3-dihydro-1H-isoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carbonyl](cyclopropanesulfonyl)azanide
- SMILES
- [Na+].CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)OC(=O)N1CC2=CC=CC(F)=C2C1)C(=O)[N-]S(=O)(=O)C1CC1
- External Links
- ChemSpider
- 28646892
- ChEMBL
- CHEMBL2146090
- Predicted Properties
Property Value Source Water Solubility 0.0575 mg/mL ALOGPS logP 2.51 ALOGPS logP 2.55 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 3.77 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 177.72 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 181.1 m3·mol-1 Chemaxon Polarizability 74.43 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon