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1-(2-Phenoxyethyl)-4-phenylpiperazine hydrochloride

ID: ALA2153428

PubChem CID: 24213620

Max Phase: Preclinical

Molecular Formula: C18H23ClN2O

Molecular Weight: 282.39

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: LASSBio-728 | LASSBio-728|CHEMBL2153428|AKOS024326767|1-(2-phenoxyethyl)-4-phenylpiperazine hydrochloride

Canonical SMILES:  Cl.c1ccc(OCCN2CCN(c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C18H22N2O.ClH/c1-3-7-17(8-4-1)20-13-11-19(12-14-20)15-16-21-18-9-5-2-6-10-18;/h1-10H,11-16H2;1H

Standard InChI Key:  OCVNOMYQTIPDCQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    9.3810   -3.3914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0081   -6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -5.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7216   -4.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063   -4.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932   -5.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   -4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346   -4.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1506   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635   -4.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795   -4.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5803   -5.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2922   -6.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0075   -5.7075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0064   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2899   -4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7194   -6.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7180   -6.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4317   -7.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1471   -6.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1445   -6.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4303   -5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  6  7  2  0
  2  3  2  0
  6  2  1  0
  3  4  1  0
  4  8  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  9  1  0
 17 18  2  0
  4  5  2  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
  5  7  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
M  END

Associated Targets(non-human)

ADRA1A Alpha-1a adrenergic receptor (209 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

Biocomponents

Calculated Properties

Molecular Weight: 282.39Molecular Weight (Monoisotopic): 282.1732AlogP: 2.89#Rotatable Bonds: 5
Polar Surface Area: 15.71Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.84CX LogP: 3.57CX LogD: 3.00
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.84Np Likeness Score: -1.45

References

1. Romeiro LA, da Silva Ferreira M, da Silva LL, Castro HC, Miranda AL, Silva CL, Noël F, Nascimento JB, Araújo CV, Tibiriçá E, Barreiro EJ, Fraga CA..  (2011)  Discovery of LASSBio-772, a 1,3-benzodioxole N-phenylpiperazine derivative with potent alpha 1A/D-adrenergic receptor blocking properties.,  46  (7): [PMID:21549456] [10.1016/j.ejmech.2011.04.032]

Source