Beclabuvir hydrochlorideProduct ingredient for Beclabuvir
- Name
- Beclabuvir hydrochloride
- Drug Entry
- Beclabuvir
Beclabuvir has been used in trials studying the treatment of Hepatitis C, Chronic.
- Accession Number
- DBSALT002158
- Structure
Structure for Beclabuvir hydrochloride (DBSALT002158)
- Synonyms
- Beclabuvir HCl
- UNII
- 3KU5345YJF
- CAS Number
- 958002-36-3
- Weight
- Average: 696.3
Monoisotopic: 695.2908185 - Chemical Formula
- C36H46ClN5O5S
- InChI Key
- IHXVACFNNPBRLK-OZSFMWOHSA-N
- InChI
- InChI=1S/C36H45N5O5S.ClH/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22;/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42);1H/t24-,25+,30-,36-;/m0./s1
- IUPAC Name
- (8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-12-azapentacyclo[10.7.0.0^{2,7}.0^{8,10}.0^{13,18}]nonadeca-1(19),2,4,6,13,15,17-heptaene-15-carboxamide hydrochloride
- SMILES
- Cl.COC1=CC=C2C3=C(C4CCCCC4)C4=CC=C(C=C4N3C[C@]3(C[C@H]3C2=C1)C(=O)N1[C@H]2CC[C@@H]1CN(C)C2)C(=O)NS(=O)(=O)N(C)C
- External Links
- ChemSpider
- 31474433
- Predicted Properties
Property Value Source Water Solubility 0.00424 mg/mL ALOGPS logP 3.88 ALOGPS logP 2.64 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 4.17 Chemaxon pKa (Strongest Basic) 7.29 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 104.19 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 181.71 m3·mol-1 Chemaxon Polarizability 73.22 Å3 Chemaxon Number of Rings 8 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon