rolofylline   

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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key PJBFVWGQFLYWCB-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
International Nonproprietary Names
INN number INN
8923 rolofylline
Synonyms
KW-3902 | NAX
Database Links
CAS Registry No. 136199-02-5 (source: Scifinder)
ChEMBL Ligand CHEMBL52333
DrugBank Ligand DB05360
GtoPdb PubChem SID 178102238
PubChem CID 64627
Search Google for chemical match using the InChIKey PJBFVWGQFLYWCB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PJBFVWGQFLYWCB
Search PubMed clinical trials rolofylline
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Search UniChem for chemical match using the InChIKey PJBFVWGQFLYWCB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PJBFVWGQFLYWCB
Wikipedia Rolofylline

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Tocris
KW 3902
Cat. No. 4167