TAVAPADON

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Synonyms
Status
Molecule Category UNKNOWN
UNII PT4P8MJP8L

Structure

InChI Key AKQXQLUNFKDZBN-UHFFFAOYSA-N
Smiles Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChI
InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16F3N3O3
Molecular Weight 391.35
AlogP 3.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 76.98
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Bioactivity

Mechanism of Action Action Reference
Dopamine D1 receptor partial agonist PARTIAL AGONIST Other Other
Protein: Dopamine D1 receptor
Description: D(1A) dopamine receptor
Organism : Homo sapiens
P21728 ENSG00000184845
Protein: Dopamine D5 receptor
Description: D(1B) dopamine receptor
Organism : Homo sapiens
P21918 ENSG00000169676
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 9 -
Assay Description Organism Bioactivity Reference
Competition Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor.D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium. None 8.54 nM Competition Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor.D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium. None 21.0 nM
Partial agonist activity at human D1R Homo sapiens 8.54 nM

Cross References

Resources Reference
ChEMBL CHEMBL3697617
DrugBank DB14899
FDA SRS PT4P8MJP8L
PubChem 86764100
SureChEMBL SCHEMBL16334991
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