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dyphylline   Click here for help

GtoPdb Ligand ID: 7070

Synonyms: Dilor®
Approved drug Immunopharmacology Ligand
dyphylline is an approved drug (FDA (1951))
Compound class: Metabolite
Comment: Dyphylline is a bronchodilator and vasodilator.

dyphylline is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 102.28
Molecular weight 254.1
XLogP 0.17
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES OCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
Isomeric SMILES OCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
InChI InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChI Key KSCFJBIXMNOVSH-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Metabolite
Approved drug? Yes. US FDA (1951)
IUPAC Name Click here for help
7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
International Nonproprietary Names Click here for help
INN number INN
1365 diprophylline
Synonyms Click here for help
Dilor®
Database Links Click here for help
CAS Registry No. 479-18-5
ChEBI CHEBI:4728
ChEMBL Ligand CHEMBL1752
DrugBank Ligand DB00651
DrugCentral Ligand 976
GtoPdb PubChem SID 178103649
PubChem CID 3182
Search Google for chemical match using the InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KSCFJBIXMNOVSH
Search PubMed clinical trials diprophylline
Search PubMed titles diprophylline
Search PubMed titles/abstracts diprophylline
UniChem Compound Search for chemical match using the InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N
Wikipedia Dyphylline

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MedChemExpress
Diphylline (links to external site)
Cat. No. HY-B0128