ID: ALA75277

Max Phase: Preclinical

Molecular Formula: C12H14N2O

Molecular Weight: 202.26

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  N#Cc1cccc(OC[C@@H]2CCCN2)c1

Standard InChI:  InChI=1S/C12H14N2O/c13-8-10-3-1-5-12(7-10)15-9-11-4-2-6-14-11/h1,3,5,7,11,14H,2,4,6,9H2/t11-/m0/s1

Standard InChI Key:  MJNATFPQHMITLN-NSHDSACASA-N

Associated Targets(non-human)

Neuronal acetylcholine receptor protein alpha-10 subunit 53 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: 1.69#Rotatable Bonds: 3
Polar Surface Area: 45.05Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 10.49CX LogP: 1.77CX LogD: -1.08
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.81Np Likeness Score: -0.91

References

1. Elliott RL, Kopecka H, Gunn DE, Lin N, Garvey DS, Ryther KB, Holladay MW, Anderson DJ, Campbell JE, Sullivan JP, Buckley MJ, Gunther KL, O'Neill AB, Decker MW, Arneric SP.  (1996)  2-(Aryloxymethyl) azacyclic analogues as novel nicotinic acetylcholine receptor (nAChR) ligands,  (19): [10.1016/0960-894X(96)00416-7]

Source