SOFINICLINE

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Synonyms
Status
Molecule Category UNKNOWN
UNII SQC232V4YY

Structure

InChI Key MBQYQLWSBRANKQ-IMTBSYHQSA-N
Smiles Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl
InChI
InChI=1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11Cl2N3
Molecular Weight 244.12
AlogP 1.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 28.16
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 15.0

Bioactivity

Mechanism of Action Action Reference
Neuronal acetylcholine receptor; alpha4/beta2 agonist AGONIST PubMed PubMed
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
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
1445-1500 - - - -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
1445-1500 - - - -
Assay Description Organism Bioactivity Reference
Displacement of [3H]cytisine from neuronal nicotinic acetylcholine receptor in rat brain membrane Rattus norvegicus 0.3 nM Displacement of [3H]cytisine from neuronal nicotinic acetylcholine receptor in rat brain membrane Rattus norvegicus 0.2951 nM
Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay Homo sapiens 400.0 nM Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay Homo sapiens 446.68 nM

Cross References

Resources Reference
ChEMBL CHEMBL238465
DrugBank DB12527
FDA SRS SQC232V4YY
PubChem 10131048
SureChEMBL SCHEMBL650488
ZINC ZINC000028866069
CONTENTS