2-(morpholin-4-ylmethyl)-5-[(5-{[7-(trifluoromethyl)quinolin-4-yl]sulfanyl}pentyl)oxy]-4H-pyran-4-one dihydrochloride

• ChemBase ID: 154079
• Molecular Formular: C25H29Cl2F3N2O4S
• Molecular Mass: 581.4749696
• Monoisotopic Mass: 580.11771844
• SMILES: c1cc2c(ccnc2cc1C(F)(F)F)SCCCCCOc1coc(cc1=O)CN1CCOCC1.Cl.Cl
• Canonical SMILES: O=c1cc(occ1OCCCCCSc1ccnc2c1ccc(c2)C(F)(F)F)CN1CCOCC1.Cl.Cl
• InChI: InChI=1S/C25H27F3N2O4S.2ClH/c26-25(27,28)18-4-5-20-21(14-18)29-7-6-24(20)35-13-3-1-2-10-33-23-17-34-19(15-22(23)31)16-30-8-11-32-12-9-30;;/h4-7,14-15,17H,1-3,8-13,16H2;2*1H
• InChIKey: LSECOAJFCKFQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)-5-[(5-{[7-(trifluoromethyl)quinolin-4-yl]sulfanyl}pentyl)oxy]-4H-pyran-4-one dihydrochloride
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)-5-[(5-{[7-(trifluoromethyl)quinolin-4-yl]sulfanyl}pentyl)oxy]pyran-4-one dihydrochloride
• Synonyms: 5-(5-(7-(Trifluoromethyl)quinolin-4-ylthio)pentyloxy)-2-(morpholinomethyl)-4H-pyran-4-one dihydrochloride; EHT 1864; EHT 1864

Database IDs

• CAS Number: 754240-09-0
• MDL Number: MFCD11114384
• PubChem SID: 162248218
• PubChem CID: 9938202

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.369159
• LogD (pH = 7.4): 4.484495
• Log P: 4.4861455
• Molar Refractivity: 131.7213 cm^3
• Polarizability: 50.331573 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ≥20 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Rho

Product Information

• Purity: ≥99% (HPLC)
• Salt Data: Salt
• Empirical Formula (Hill Notation): C25H27F3N2O4S · 2HCl

DETAILS

Sigma Aldrich - E1657

Legal Information
EHT 1864 compound sold under license from ExonHit Therapeutics S.A. (www.exonhit.com)
Biochem/physiol Actions
EHT 1864 inhibits Rac function. It prevents Aβ40 and Aβ42 production in vitro without direct inhibition of g-secretase.