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)
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
8923 rolofylline
Synonyms Click here for help
KW-3902 | NAX
Database Links Click here for help
Specialist databases
GPCRdb Ligand rolofylline
Other databases
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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UniChem Compound Search for chemical match using the InChIKey PJBFVWGQFLYWCB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PJBFVWGQFLYWCB-UHFFFAOYSA-N
Wikipedia Rolofylline

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KW 3902 (links to external site)
Cat. No. 4167