TC-2216

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Synonyms
Status
Molecule Category Free-form
UNII J2T94PE2HD
EPA CompTox DTXSID00436446

Structure

InChI Key NXIPMBQVNTWEEX-UHFFFAOYSA-N
Smiles c1cncc(N2CCC3(CCCN3)C2)c1
InChI
InChI=1S/C12H17N3/c1-3-11(9-13-6-1)15-8-5-12(10-15)4-2-7-14-12/h1,3,6,9,14H,2,4-5,7-8,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N3
Molecular Weight 203.29
AlogP 1.41
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

Pharmacology

Mechanism of Action Action Reference
Neuronal acetylcholine receptor; alpha4/beta2 antagonist ANTAGONIST PubMed 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
- - - 18.6-75 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - 18.6-75 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 18.6-29 -
Rattus norvegicus
- - - 33-75 -

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 CHEMBL504652
FDA SRS J2T94PE2HD
SureChEMBL SCHEMBL1499391
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