Ly-2300559
Basic information
- CAS
889116-06-7- Standard SMILES
CCCc1c(OCc2ccc([C@H](O)c3cccc(C(=O)O)c3)cc2)ccc(C(C)=O)c1O- InChIKey
DWQVYDLTPMGYNE-DEOSSOPVSA-N- Molecular formula
- C26H26O6
- Average molar mass
- 434.5 g/mol
- Monoisotopic mass
- 434.17293854
Overview
Ly2300559 has been used in trials studying the prevention of Migraine Headache.
Names & identifiers
- Preferred name
- Ly-2300559
- IUPAC
- 3-[(S)-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzoic acid
- English name
- Benzoic acid, 3-[(S)-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]hydroxymethyl]-
- Molecular formula
- C26H26O6
- Molecular weight
- 434.48
Names & synonyms
LY-2300559889116-06-7Z572ZBT8XLLY2300559Benzoic acid, 3-((S)-(4-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)phenyl)hydroxymethyl)-RefChem:1545373-((S)-(4-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)phenyl)(hydroxy)methyl)benzoic acid3-[(S)-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzoic acidUNII-Z572ZBT8XLSCHEMBL481118CHEMBL4297398AKOS040748833
Show more names
LY 2300559LY 2300559,LY2300559Benzoic acid, 3-[(S)-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]hydroxymethyl]-
DB13016(S)-3-((4-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)phenyl)(hydroxy)methyl)benzoic acidHY-111197CS-0034617NS00072169Q272950143-((S)-(4-((4-ACETYL-3-HYDROXY-2-PROPYL-PHENOXY)METHYL)PHENYL)-HYDROXY-METHYL)BENZOIC ACID
Database identifiers
- CAS
889116-06-7
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 613
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 674.8 · 674.8±55.0 °C(Predicted)
- Density
- 1.264 · 1.264±0.06 g/cm3(Predicted)
- pka
- 4.18 · 4.18±0.10(Predicted)
- FDA UNII
- 572 ZBT8XL · Z572ZBT8XL
Chemistry & industry
Applications
UsesLY-2300559 is a low-solubility carboxylic acid (pKa = 4.5). LY-2300559 can be used for the research of migraine[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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