rolofylline   Click here for help

GtoPdb Ligand ID: 5604

Synonyms: KW-3902 | NAX
Compound class: Synthetic organic
Comment: There is some ambiguity in the literature and on online resources as to the chirality of rolofylline. The structure shown here does not specify stereochemistry and matches the representations shown on Pubchem, Drugbank and Chemspider. Rolofylline is represented on ChEMBL by the entry CHEMBL2103819.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 72.68
Molecular weight 356.22
XLogP 5.73
No. Lipinski's rules broken 1
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Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C12CC3CC2CC(C1)C3
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C12CC3CC2CC(C1)C3
InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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Molecular structure representations generated using Open Babel