ISPRONICLINE

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Synonyms
Status
Molecule Category Free-form
UNII 3E05NBH9V5

Structure

InChI Key RPCVIAXDAUMJJP-PZBABLGHSA-N
Smiles CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1
InChI
InChI=1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22N2O
Molecular Weight 234.34
AlogP 2.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 34.15
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

Mechanism of Action Action Reference
Neuronal acetylcholine receptor; alpha4/beta2 partial agonist PARTIAL AGONIST Other Wikipedia PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
106-220 - - - -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
106-220 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
106 - - 11 -
Rattus norvegicus
106-220 - - - -

Target Conservation

Protein: Neuronal acetylcholine receptor; alpha4/beta2
Description: Neuronal acetylcholine receptor subunit beta-2
Organism : Homo sapiens
P17787 ENSG00000160716
Protein: Neuronal acetylcholine receptor; alpha4/beta2
Description: Neuronal acetylcholine receptor subunit alpha-4
Organism : Homo sapiens
P43681 ENSG00000101204

Cross References

Resources Reference
ChEMBL CHEMBL188462
DrugBank DB16205
FDA SRS 3E05NBH9V5
PubChem 9824145
SureChEMBL SCHEMBL366585
ZINC ZINC000003961864
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