SIMPINICLINE

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Synonyms
Status
Molecule Category Free-form
UNII 09936A4QSN

Structure

InChI Key FNEHSHNEXMPCLJ-VWCDRPFISA-N
Smiles C(=C/[C@H]1CCNC1)\c1cncnc1
InChI
InChI=1S/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/b2-1+/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N3
Molecular Weight 175.23
AlogP 1.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.81
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 13.0

Pharmacology

Mechanism of Action Action Reference
Neuronal acetylcholine receptor; alpha3/beta4 agonist AGONIST Other PubMed

Target Conservation

Protein: Neuronal acetylcholine receptor; alpha4/beta2
Description: Neuronal acetylcholine receptor subunit beta-2
Organism : Homo sapiens
P17787 ENSG00000160716
Protein: Neuronal acetylcholine receptor; alpha3/beta4
Description: Neuronal acetylcholine receptor subunit beta-4
Organism : Homo sapiens
P30926 ENSG00000117971
Protein: Neuronal acetylcholine receptor; alpha3/beta4
Description: Neuronal acetylcholine receptor subunit alpha-3
Organism : Homo sapiens
P32297 ENSG00000080644
Protein: Neuronal acetylcholine receptor; alpha4/beta2
Description: Neuronal acetylcholine receptor subunit alpha-4
Organism : Homo sapiens
P43681 ENSG00000101204

Cross References

Resources Reference
ChEMBL CHEMBL4594254
FDA SRS 09936A4QSN
PubChem 11528435
SureChEMBL SCHEMBL1335091
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