GS-9667

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Synonyms
Status
Molecule Category Free-form
UNII 6E68796C40
EPA CompTox DTXSID40210823

Structure

InChI Key IZRXENCTXNMAMI-DIJFLQFKSA-N
Smiles O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@@H]3CCC[C@H]3O)ncnc21
InChI
InChI=1S/C21H24FN5O4S/c22-11-4-1-2-7-15(11)32-8-14-17(29)18(30)21(31-14)27-10-25-16-19(23-9-24-20(16)27)26-12-5-3-6-13(12)28/h1-2,4,7,9-10,12-14,17-18,21,28-30H,3,5-6,8H2,(H,23,24,26)/t12-,13-,14-,17-,18-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24FN5O4S
Molecular Weight 461.52
AlogP 1.7
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 125.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Adenosine A1 receptor partial agonist PARTIAL AGONIST PubMed 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
- - - 12-113 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 12-113 -

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3545011
FDA SRS 6E68796C40
Guide to Pharmacology 5593
PubChem 11561692
SureChEMBL SCHEMBL1150300
ZINC ZINC000035821063
CONTENTS