Faldaprevir sodiumProduct ingredient for Faldaprevir
- Name
- Faldaprevir sodium
- Drug Entry
- Faldaprevir
Faldaprevir has been investigated for the treatment of Chronic Hepatitis C.
- Accession Number
- DBSALT002080
- Structure
Structure for Faldaprevir sodium (DBSALT002080)
- Synonyms
- Not Available
- UNII
- 1494Q15E7Z
- CAS Number
- 1215856-44-2
- Weight
- Average: 891.81
Monoisotopic: 890.228456 - Chemical Formula
- C40H48BrN6NaO9S
- InChI Key
- JYIOGGWFNHGWMN-CWNXUBRBSA-M
- InChI
- InChI=1S/C40H49BrN6O9S.Na/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41;/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48);/q;+1/p-1/t21-,23-,27+,32-,40-;/m1./s1
- IUPAC Name
- sodium (1R,2S)-1-[(2S,4R)-4-({8-bromo-7-methoxy-2-[2-(2-methylpropanamido)-1,3-thiazol-4-yl]quinolin-4-yl}oxy)-1-[(2S)-2-{[(cyclopentyloxy)carbonyl]amino}-3,3-dimethylbutanoyl]pyrrolidine-2-amido]-2-ethenylcyclopropane-1-carboxylate
- SMILES
- [Na+].COC1=C(Br)C2=NC(=CC(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C([O-])=O)=C2C=C1)C1=CSC(NC(=O)C(C)C)=N1
- External Links
- ChemSpider
- 30790731
- ChEMBL
- CHEMBL3544915
- Predicted Properties
Property Value Source Water Solubility 0.00122 mg/mL ALOGPS logP 5.46 ALOGPS logP 6.51 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 3.39 Chemaxon pKa (Strongest Basic) 1.11 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 201.21 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 223.09 m3·mol-1 Chemaxon Polarizability 87.33 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon