Ro20-1724   Click here for help

GtoPdb Ligand ID: 5258

Synonyms: RO-201724
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 59.59
Molecular weight 278.16
XLogP 1.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCOc1cc(ccc1OC)CC1CNC(=O)N1
Isomeric SMILES CCCCOc1cc(ccc1OC)CC1CNC(=O)N1
InChI InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
InChI Key PDMUULPVBYQBBK-UHFFFAOYSA-N
References
1. Wang P, Myers JG, Wu P, Cheewatrakoolpong B, Egan RW, Billah MM. (1997)
Expression, purification, and characterization of human cAMP-specific phosphodiesterase (PDE4) subtypes A, B, C, and D.
Biochem Biophys Res Commun, 234 (2): 320-4. [PMID:9177268]