ID: ALA4746028

Max Phase: Preclinical

Molecular Formula: C21H25N

Molecular Weight: 291.44

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  c1ccc(C2CCN(C3CCc4ccccc4C3)CC2)cc1

Standard InChI:  InChI=1S/C21H25N/c1-2-6-17(7-3-1)19-12-14-22(15-13-19)21-11-10-18-8-4-5-9-20(18)16-21/h1-9,19,21H,10-16H2

Standard InChI Key:  PZHLMJNGQFKMCF-UHFFFAOYSA-N

Associated Targets(Human)

Glutamate [NMDA] receptor subunit epsilon 2 467 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sigma-1 receptor 3326 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Sigma intracellular receptor 2 922 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 291.44Molecular Weight (Monoisotopic): 291.1987AlogP: 4.42#Rotatable Bonds: 2
Polar Surface Area: 3.24Molecular Species: BASEHBA: 1HBD: 0
#RO5 Violations: 0HBA (Lipinski): 1HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 10.12CX LogP: 5.02CX LogD: 2.36
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.79Np Likeness Score: -0.32

References

1. Temme L,Bechthold E,Schreiber JA,Gawaskar S,Schepmann D,Robaa D,Sippl W,Seebohm G,Wünsch B.  (2020)  Negative allosteric modulators of the GluN2B NMDA receptor with phenylethylamine structure embedded in ring-expanded and ring-contracted scaffolds.,  190  [PMID:32070917] [10.1016/j.ejmech.2020.112138]

Source