(S)-2-(4-ethyl-1-(naphthalen-1-ylmethyl)piperazin-2-yl)ethan-1-ol

ID: ALA5279451

Chembl Id: CHEMBL5279451

Max Phase: Preclinical

Molecular Formula: C19H26N2O

Molecular Weight: 298.43

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2cccc3ccccc23)[C@@H](CCO)C1

Standard InChI:  InChI=1S/C19H26N2O/c1-2-20-11-12-21(18(15-20)10-13-22)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,18,22H,2,10-15H2,1H3/t18-/m0/s1

Standard InChI Key:  FDUWKETXXFSWBN-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5279451

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 298.43

Molecular Weight (Monoisotopic): 298.2045

AlogP: 2.73

#Rotatable Bonds: 5

Polar Surface Area: 26.71

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.57

CX LogP: 2.54

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.10

References

1. Fallica AN, Ciaffaglione V, Modica MN, Pittalà V, Salerno L, Amata E, Marrazzo A, Romeo G, Intagliata S..  (2022)  Structure-activity relationships of mixed σ₁R/σ₂R ligands with antiproliferative and anticancer effects.,  73  [PMID:36202063] [10.1016/j.bmc.2022.117032]

Source

Source(1):

• Scientific Literature