Uproleselan sodiumProduct ingredient for Uproleselan
- Name
- Uproleselan sodium
- Drug Entry
- Uproleselan
Uproleselan is a novel, specific E-Selectin antagonist under investigation in clinical trial NCT02306291 (Study to Determine Safety, Pharmacokinetics and Efficacy of GMI-1271 in Combination With Chemotherapy in AML).
- Accession Number
- DBSALT003378
- Structure
Structure for Uproleselan sodium (DBSALT003378)
- Synonyms
- E-SELECTIN ANTAGONIST GMI-1271 / GMI-1271 SODIUM
- UNII
- 17ZJN0Q4CJ
- CAS Number
- 1914993-95-5
- Weight
- Average: 1326.508
Monoisotopic: 1325.70678951 - Chemical Formula
- C60H108N3NaO27
- InChI Key
- PXEZBPFEQYCSGD-CVDXTIKBSA-M
- InChI
- InChI=1S/C60H109N3O27.Na/c1-5-44-38-45(39-46(55(44)90-60-54(70)53(69)51(67)41(2)86-60)88-59-50(63-42(3)65)56(52(68)48(40-64)89-59)87-47(58(72)73)37-43-9-7-6-8-10-43)57(71)62-13-12-61-49(66)11-14-75-17-18-77-21-22-79-25-26-81-29-30-83-33-34-85-36-35-84-32-31-82-28-27-80-24-23-78-20-19-76-16-15-74-4;/h41,43-48,50-56,59-60,64,67-70H,5-40H2,1-4H3,(H,61,66)(H,62,71)(H,63,65)(H,72,73);/q;+1/p-1/t41-,44-,45+,46+,47-,48+,50+,51+,52-,53+,54-,55+,56+,59+,60-;/m0./s1
- IUPAC Name
- sodium (2S)-3-cyclohexyl-2-{[(2R,3R,4R,5R,6R)-2-{[(1R,2R,3S,5R)-5-{[2-(2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxaoctatriacontan-38-amido)ethyl]carbamoyl}-3-ethyl-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]oxy}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoate
- SMILES
- [Na+].CC[C@H]1C[C@H](C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C([O-])=O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
- External Links
- ChemSpider
- 64853896
- ChEMBL
- CHEMBL3989975
- Predicted Properties
Property Value Source logP -2.1 Chemaxon pKa (Strongest Acidic) 3.77 Chemaxon pKa (Strongest Basic) 2.79 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 27 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 385.49 Å2 Chemaxon Rotatable Bond Count 52 Chemaxon Refractivity 328.92 m3·mol-1 Chemaxon Polarizability 145.22 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon