Fasitibant chlorideProduct ingredient for Fasitibant
- Name
- Fasitibant chloride
- Drug Entry
- Fasitibant
Fasitibant is under investigation in clinical trial NCT02205814 (Fasitibant Intra-articular Injection in Patients With Symptomatic Osteoarthritis of the Knee).
- Accession Number
- DBSALT002945
- Structure
Structure for Fasitibant chloride (DBSALT002945)
- Synonyms
- Fasitibant chloride
- UNII
- 7J764K70IG
- CAS Number
- 1157852-02-2
- Weight
- Average: 800.23
Monoisotopic: 798.2499876 - Chemical Formula
- C36H49Cl3N6O6S
- InChI Key
- ZNHJDJYKDVGQSH-JMAPEOGHSA-M
- InChI
- InChI=1S/C36H49Cl2N6O6S.ClH/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5;/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3;1H/q+1;/p-1/t29-;/m0./s1
- IUPAC Name
- [(4S)-4-amino-5-{4-[4-(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}benzenesulfonamido)oxane-4-carbonyl]piperazin-1-yl}-5-oxopentyl]trimethylazanium chloride
- SMILES
- [Cl-].CC1=NC2=C(C=CC=C2OCC2=C(Cl)C=CC(=C2Cl)S(=O)(=O)NC2(CCOCC2)C(=O)N2CCN(CC2)C(=O)[C@@H](N)CCC[N+](C)(C)C)C(C)=C1
- External Links
- ChemSpider
- 9709923
- ChEMBL
- CHEMBL541758
- Predicted Properties
Property Value Source Water Solubility 0.000467 mg/mL ALOGPS logP -0.41 ALOGPS logP -0.5 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) 8.74 Chemaxon pKa (Strongest Basic) 8.14 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 144.16 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 210.44 m3·mol-1 Chemaxon Polarizability 81.04 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon