rolofylline

Ligand id: 5604

Name: rolofylline

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 69.3
Molecular weight 356.22
XLogP 4.35
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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
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
Search PubMed titles rolofylline
Search PubMed titles/abstracts rolofylline
Search UniChem for chemical match using the InChIKey PJBFVWGQFLYWCB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PJBFVWGQFLYWCB
Wikipedia Rolofylline
Comments
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.