Bq 123 SodiumProduct ingredient for BQ-123
- Name
- Bq 123 Sodium
- Drug Entry
- BQ-123
BQ-123 has been investigated for the basic science and treatment of Coronary Artery Disease, Aorto-coronary Bypass Grafting, and ST-Elevation Myocardial Infarction.
- Accession Number
- DBSALT002128
- Structure
Structure for Bq 123 Sodium (DBSALT002128)
- Synonyms
- Not Available
- UNII
- 05427HSQ1I
- CAS Number
- 136655-57-7
- Weight
- Average: 632.694
Monoisotopic: 632.29344196 - Chemical Formula
- C31H41N6NaO7
- InChI Key
- FLIKEIGEOXCRRG-JKNHBXRPSA-M
- InChI
- InChI=1S/C31H42N6O7.Na/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21;/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39);/q;+1/p-1/t21-,22+,23+,24-,26+;/m0./s1
- IUPAC Name
- sodium 2-[(3R,6S,9R,12R,17aS)-9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-3-(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetate
- SMILES
- [Na+].CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC([O-])=O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC1=O)C(C)C
- External Links
- ChemSpider
- 24603399
- Predicted Properties
Property Value Source Water Solubility 0.191 mg/mL ALOGPS logP 1.83 ALOGPS logP 0.84 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 4.04 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 192.63 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 169.42 m3·mol-1 Chemaxon Polarizability 62.37 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon