≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
LEO 39652 is a dual-soft PDE4 inhibitor with IC 50 s of 1.2 nM, 1.2 nM, 3.0 nM and 3.8 nM for PDE4A , PDE4B , PDE4C and PDE4D , respectively. LEO 39652 also inhibits TNF-α with an IC 50 value of 6.0 nM. LEO 39652 is used for topical research of Atopic dermatitis (AD)
In Vitro
LEO 39652 shows unbound in vitro potency when measured as LPS induced TNF-α release in human peripheral blood mononuclear cells (PBMC), incubated in serum free medium. LEO 39652 shows a relatively high binding to human serum albumin. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
LEO 39652 is inactivated both in blood and liver (dual-soft) while stabled in the skin .\nPharmacokinetic Analysis LEO 39652 exhibits total clearance (rats 930, minipigs 200 and monkey 300 mL/min/kg) and ratio to total AUC (rats 4, minipigs 6 and monkey 6 %) following intravenous administration (rats 0.075, minipigs 0.5 and monkeys 2.0 mg/kg) . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: 3 male Sprague Dawley rats, 2 female Göttingen minipigs, 2 male Göttingen minipigs, 2 female cynomolgus monkeys and 2 male cynomolgus monkeys Dosage: Rats 0.075, minipigs 0.5 and monkeys 2.0 mg/kg Administration: Intravenous injection Result: Total clearance of 930, 200 and 300 mL/min/kg for rats, minipigs and monkeys, respectively.
Form:Solid
IC50& Target:PDE4D 3.8 nM (IC 50 ) TNF-α 6.0 nM (IC 50 ) PDE4A 1.2 nM (IC 50 ) PDE4B 1.2 nM (IC 50 ) PDE4C2 3.0 nM (IC 50 )
| Canonical Smiles | CC(C)COC(=O)C1(CC1)C2=NN3C(=CC=C(C3=N2)OC)C4=CC5=C(C=C4)C(=O)OC5 |
|---|---|
| IUPAC Name | 2-methylpropyl 1-[8-methoxy-5-(1-oxo-3H-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate |
| InChIKey | LUUUHUYQTLUIDG-UHFFFAOYSA-N |
| INCHI | 1S/C23H23N3O5/c1-13(2)11-31-22(28)23(8-9-23)21-24-19-18(29-3)7-6-17(26(19)25-21)14-4-5-16-15(10-14)12-30-20(16)27/h4-7,10,13H,8-9,11-12H2,1-3H3 |
| Isomeric SMILES | CC(C)COC(=O)C1(CC1)C2=NN3C(=CC=C(C3=N2)OC)C4=CC5=C(C=C4)C(=O)OC5 |
| PubChem CID | 71611998 |
| Molecular Weight | 421.45 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isocoumarans |
| Subclass | Isobenzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phthalides |
| Alternative Parents | Triazolopyridines Alkyl aryl ethers Pyridines and derivatives Benzenoids Cyclopropanecarboxylic acids and derivatives Triazoles Heteroaromatic compounds Carboxylic acid esters Lactones Monocarboxylic acids and derivatives Oxacyclic compounds Azacyclic compounds Organic oxides Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalide - Triazolopyridine - Alkyl aryl ether - Cyclopropanecarboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Azole - 1,2,4-triazole - Carboxylic acid ester - Lactone - Azacycle - Oxacycle - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. |
| External Descriptors | Not available |
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| Solubility | DMSO : 25 mg/mL (59.32 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 421.400 g/mol |
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 421.164 Da |
| Monoisotopic Mass | 421.164 Da |
| Topological Polar Surface Area | 92.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 711.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
