Basic information
- CAS
127345-02-2- Standard SMILES
O[C@@H](c1cccc(-c2nn[nH]n2)c1)[C@@H](/C=C/C=C\CCCCCCCCC(F)(F)F)SCCc1nn[nH]n1- InChIKey
AISVBCUPJSXTFQ-ZSFKXVPFSA-N- Molecular formula
- C25H33F3N8OS
- Average molar mass
- 550.6 g/mol
- Monoisotopic mass
- 550.24501337
Overview
structure given in first source
Names & identifiers
- Preferred name
- LY 245769
- IUPAC
- (1S,2R,3E,5Z)-15,15,15-trifluoro-2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-1-ol
- English name
- LY 245769
- Molecular formula
- C25H33F3N8OS
- Molecular weight
- 550.64
Names & synonyms
127345-02-2LY 245769LY-245769Benzenemethanol, 3-(1H-tetrazol-5-yl)-alpha-(14,14,14-trifluoro-1-((2-(1H-tetrazol-5-yl)ethyl)thio)-2,4-tetradecadienyl)-, (R-(R*,S*-(E,Z)))-RefChem:154502(1S,2R,3E,5Z)-15,15,15-trifluoro-2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-1-olBenzenemethanol, 3-(1H-tetrazol-5-yl)-alpha-[(1R,2E,4Z)-14,14,14-trifluoro-1-[[2-(1H-tetrazol-5-yl)ethyl]thio]-2,4-tetradecadienyl]-, (alphaS)- (9CI)orb1700077SCHEMBL9364985AKOS040748808HY-123575T27904
Show more names
Benzenemethanol, 3-(1H-tetrazol-5-yl)-α-[(1R,2E,4Z)-14,14,14-trifluoro-1-[[2-(1H-tetrazol-5-yl)ethyl]thio]-2,4-tetradecadienyl]-, (αS)- (9CI)
Database identifiers
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 17
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 702
Physicochemical properties
- Boiling point
- 746.8 · 746.8±70.0 °C(Predicted)
- Density
- 1.286 · 1.286±0.06 g/cm3(Predicted)
- pka
- 4.23 · 4.23±0.10(Predicted)
Chemistry & industry
Applications
DescriptionLY 245769 is a leukotriene E4 (LTE4) inhibitor.
UsesLY 245769, a omega-trifluoro analog, is a leukotriene E4 (LTE4) inhibitor. LY 245769 interfers the omega-oxidation of N-acetyl-LTE4 and leukotriene B4 (LTB4) with IC50s of 4 μM[1].
Suppliers3 total
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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