ISTRADEFYLLINE

Search structure
Trade Names:
Synonyms:
Status: Approved (2019)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: N04CX01
UNII: 2GZ0LIK7T4

Structure
InChI Key IQVRBWUUXZMOPW-PKNBQFBNSA-N
Smile CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChI
InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24N4O4
Molecular Weight 384.44
AlogP 2.12
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 80.28
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Adenosine A2a receptor antagonist PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 13000 - - -
Enzyme Oxidoreductase
- - - 27 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 5248-5250 1259 2-200 47

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Liver Diseases 1 D008107 ClinicalTrials
Substance-Related Disorders 1 D019966 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 155270-99-8
ChEBI 134726
ChEMBL CHEMBL431770
DrugBank DB11757
DrugCentral 4882
EPA CompTox DTXSID7057652
FDA SRS 2GZ0LIK7T4
Guide to Pharmacology 5608
PubChem 5311037
SureChEMBL SCHEMBL633262
ZINC ZINC000003803921
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