ID: ALA362789

Max Phase: Preclinical

Molecular Formula: C12H14N2O

Molecular Weight: 202.26

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN1CCCC1c1cc2ncccc2o1

Standard InChI:  InChI=1S/C12H14N2O/c1-14-7-3-4-10(14)12-8-9-11(15-12)5-2-6-13-9/h2,5-6,8,10H,3-4,7H2,1H3

Standard InChI Key:  BJFLPKJLIFUESE-UHFFFAOYSA-N

Associated Targets(non-human)

Chrna4 Neuronal acetylcholine receptor; alpha4/beta2 (3557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus (17 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 202.26Molecular Weight (Monoisotopic): 202.1106AlogP: 2.59#Rotatable Bonds: 1
Polar Surface Area: 29.27Molecular Species: BASEHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 8.58CX LogP: 1.63CX LogD: 0.42
Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.71Np Likeness Score: -0.37

References

1. Bisson WH, Scapozza L, Westera G, Mu L, Schubiger PA..  (2005)  Ligand selectivity for the acetylcholine binding site of the rat alpha4beta2 and alpha3beta4 nicotinic subtypes investigated by molecular docking.,  48  (16): [PMID:16078832] [10.1021/jm040881a]

Source