PHA-543613

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: R36R9KVD6Y

Structure
InChI Key IPKZCLGGYKRDES-ZDUSSCGKSA-N
Smile O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1
InChI
InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17N3O2
Molecular Weight 271.32
AlogP 1.65
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 58.37
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Neuronal acetylcholine receptor protein alpha-7 subunit agonist PubMed PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 20
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - - - 18
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- - - - 18
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC eta subfamily
- - - - 18
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC iota subfamily
- - - - 18
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - - - 18
Enzyme Oxidoreductase
- - - - 14
Enzyme Phosphodiesterase Phosphodiesterase 2 Phosphodiesterase 2A
- - - - 25
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 15
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - 511-628 67
Ion channel Ligand-gated ion channel Ionotropic glutamate receptor NMDA receptor
- - - - 11
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
65 - - 9-9 13
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - - 13
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 29-29
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Angiotensin receptor
- - - - 16
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- - - - 26
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - - 14
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Vasopressin and oxytocin receptor
- - - - 14
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - - 16
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - - 14
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - - 10
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - - 12

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 167763
ChEMBL CHEMBL214268
EPA CompTox DTXSID6047284
FDA SRS R36R9KVD6Y
Guide to Pharmacology 3998
PubChem 9930121
SureChEMBL SCHEMBL2596554
ZINC ZINC000034034921
CONTENTS