TC-2216

Search structure
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: J2T94PE2HD

Structure
InChI Key NXIPMBQVNTWEEX-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Neuronal acetylcholine receptor; alpha4/beta2 antagonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
55000 - - 18.6-29 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
55000 - - 18.6-29 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor delta subunit
- - - 5700 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor gamma subunit
- - - 5700 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Anxiety 1 D001007 ClinicalTrials
Depressive Disorder 1 D003866 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL504652
EPA CompTox DTXSID00436446
FDA SRS J2T94PE2HD
PubChem 10176607
SureChEMBL SCHEMBL1499391
CONTENTS