TONAPOFYLLINE

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Synonyms
Status
Molecule Category Free-form
UNII 83VNU4U44T
EPA CompTox DTXSID30187611

Structure

InChI Key ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Smiles CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChI
InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H32N4O4
Molecular Weight 416.52
AlogP 3.16
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 109.98
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A1 receptor antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - 0.1585 1-90 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 7-90 -
Rattus norvegicus
- - 0.1585 1-1.3 -

Target Conservation

Protein: Adenosine A1 receptor
Description: Adenosine receptor A1
Organism : Homo sapiens
P30542 ENSG00000163485

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL414157
DrugBank DB12569
FDA SRS 83VNU4U44T
Guide to Pharmacology 5605
PubChem 216466
SureChEMBL SCHEMBL1565483
ZINC ZINC000000603777
CONTENTS