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1-(4-(2-fluoroethoxy)-3-methoxyphenethyl)-4-(3-phenylpropyl)piperazine

ID: ALA3360016

Chembl Id: CHEMBL3360016

PubChem CID: 78184573

Max Phase: Preclinical

Molecular Formula: C24H33FN2O2

Molecular Weight: 400.54

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCCF

Standard InChI:  InChI=1S/C24H33FN2O2/c1-28-24-20-22(9-10-23(24)29-19-12-25)11-14-27-17-15-26(16-18-27)13-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-10,20H,5,8,11-19H2,1H3

Standard InChI Key:  MVCJODPOPMQGIU-UHFFFAOYSA-N

Associated Targets(non-human)

SIGMAR1 Sigma-1 receptor (3326 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc6a3 Dopamine transporter (139 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

Calculated Properties

Molecular Weight: 400.54Molecular Weight (Monoisotopic): 400.2526AlogP: 3.84#Rotatable Bonds: 11
Polar Surface Area: 24.94Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.33CX LogP: 4.39CX LogD: 3.42
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.57Np Likeness Score: -0.68

References

1. Xu R, Lord SA, Peterson RM, Fergason-Cantrell EA, Lever JR, Lever SZ..  (2015)  Ether modifications to 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine (SA4503): effects on binding affinity and selectivity for sigma receptors and monoamine transporters.,  23  (1): [PMID:25468036] [10.1016/j.bmc.2014.11.007]

Source