THI0019

• CAS: 1378532-99-0
• Catalog Number: ACM1378532990
• Category: Agonists
• Molecular Weight: 601.73
• Molecular Formula: C29H35N3O7S2
• Description: THI0019 is an agonist of very late antigen-4 (VLA-4) integrin that induces progenitor cell adhesion. THI0019 greatly enhanced the adhesion of cultured cell lines and primary progenitor cells to α4β1 ligands VCAM-1 and CS1 under both static and flow conditions. Furthermore, THI0019 facilitated the rolling and spreading of cells on VCAM-1 and the migration of cells toward SDF-1α. Molecular modeling predicted that the compound binds at the α/β subunit interface overlapping the ligand-binding site thus indicating that the compound must be displaced upon ligand binding. Co-administering progenitor cells with a compound such as THI0019 may provide a mechanism for enhancing stem cell therapy.
• Synonyms: THI0019; THI-0019; THI 0019
• IUPAC Name: (3S,7S)-3-(1,3-Benzodioxol-5-yl)-7-butyl-5,10-dioxo-12-(2-thienyl)-11-(2-thienylmethyl)-9-oxa-4,6,11-triazadodecanoic acid methyl ester
• Canonical SMILES: O=C(OC)C[C@@H](C1=CC=C(OCO2)C2=C1)NC(N[C@@H](CCCC)COC(N(CC3=CC=CS3)CC4=CC=CS4)=O)=O
• InChI: InChI=1S/C29H35N3O7S2/c1-3-4-7-21(18-37-29(35)32(16-22-8-5-12-40-22)17-23-9-6-13-41-23)30-28(34)31-24(15-27(33)36-2)20-10-11-25-26(14-20)39-19-38-25/h5-6,8-14,21,24H,3-4,7,15-19H2,1-2H3,(H2,30,31,34)/t21-,24-/m0/s1
• InChI Key: QWDGYRDMZTZEHQ-URXFXBBRSA-N
• Solubility: To be determined
• Appearance: Solid powder
• Shelf Life: >2 years if stored properly
• Storage: Dry, dark and at 0-4 °C for short term (days to weeks) or -20 °C for long term (months to years).
• Drug Formulation: To be determined
• Elemental Analysis: C, 57.89; H, 5.86; N, 6.98; O, 18.61; S, 10.66
• Exact Mass: 601.1916
• HS Tariff Code: 2934.99.9001
• Shipping: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
• Stock Solution Storage: 0-4 °C for short term (days to weeks), or -20 °C for long term (months).