L-97-1
Basic information
- CAS
770703-20-3- Standard SMILES
CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O- InChIKey
QVEHDKFBFDUCEZ-UHFFFAOYSA-N- Molecular formula
- C29H38N6O3
- Average molar mass
- 518.6 g/mol
- Monoisotopic mass
- 518.3005391
Names & identifiers
- Preferred name
- L-97-1
- IUPAC
- 3-[2-(4-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dione
- English name
- 1H-Purine-2,6-dione, 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3,7-dihydro-8-(phenylmethyl)-1-propyl-
- Molecular formula
- C29H38N6O3
- Molecular weight
- 518.65
Names & synonyms
L-97-1770703-20-3UNII-31SPV65I6F31SPV65I6F3-(2-(4-Aminophenyl)ethyl)-8-benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-1-propylxanthine1H-Purine-2,6-dione, 3-(2-(4-aminophenyl)ethyl)-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-8-(phenylmethyl)-1-propyl-3-[2-(4-aminophenyl)ethyl]-7-[2-(ethyl-(2-hydroxyethyl)amino)ethyl]-8-(phenylmethyl)-1-propylpurine-2,6-dione3-(2-(4-aminophenyl)ethyl)-7-(2-(ethyl-(2-hydroxyethyl)amino)ethyl)-8-(phenylmethyl)-1-propylpurine-2,6-dioneRefChem:1517893-[2-(4-aminophenyl)ethyl]-8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-propylpurine-2,6-dioneGTPL389orb1703158
Show more names
L97-1L 97-1L971,L 97 11H-Purine-2,6-dione, 3-[2-(4-aminophenyl)ethyl]-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3,7-dihydro-8-(phenylmethyl)-1-propyl-
SCHEMBL1332408CHEMBL4514831GLXC-25227AKOS040746056SB17476L971HY-136702CS-0133374
Database identifiers
- CAS
770703-20-3- PubChem CID
- 11627742
- ChEMBL
CHEMBL4514831- UNII
- 31SPV65I6F
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 755
Physicochemical properties
- Boiling point
- 761.3 · 761.3±70.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 14.73 · 14.73±0.10(Predicted)
- FDA UNII
- 31 SPV65I6F · 31SPV65I6F
Chemistry & industry
Applications
UsesL-97-1 is a A1 adenosine receptor (A1AR) antagonist. L-97-1 is a water-soluble small molecule compound with high affinity and high selectivity against human A1 adenosine receptors. L-97-1 works by blocking A1 adenosine receptors. In patients with asthma, adenosine is an important signaling molecule capable of causing bronchoconstriction by activating A1AR. L-97-1 reduces airway hyperreactivity (BHR) by competitively binding to A1AR, thereby alleviating or blocking adenosine-induced bronchoconstriction and inflammation[1].
Related reactions
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Compound notes
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