ID: ALA2441603

Max Phase: Preclinical

Molecular Formula: C19H20N2O

Molecular Weight: 292.38

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Oc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)cc1

Standard InChI:  InChI=1S/C19H20N2O/c22-17-7-3-13(4-8-17)10-18-14-5-6-16(11-14)21-19(18)15-2-1-9-20-12-15/h1-4,7-9,12,14,16,18,22H,5-6,10-11H2/t14-,16+,18?/m1/s1

Standard InChI Key:  OLCHJCXINICUTI-HMZVSMPESA-N

Associated Targets(non-human)

Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Neuronal acetylcholine receptor protein alpha-7 subunit 3047 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: 292.38Molecular Weight (Monoisotopic): 292.1576AlogP: 3.62#Rotatable Bonds: 3
Polar Surface Area: 45.48Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.27CX Basic pKa: 4.46CX LogP: 3.36CX LogD: 3.36
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.94Np Likeness Score: 0.41

References

1. Rosse G..  (2013)  Anabaseine analogues as modulators of nicotinic acetylcholine receptor.,  (10): [PMID:24900582] [10.1021/ml400278r]

Source