3-(4-Phenylpiperazine-1-yl)propyl naphthalene-1-carboxylate

ID: ALA5276588

Chembl Id: CHEMBL5276588

Max Phase: Preclinical

Molecular Formula: C24H26N2O2

Molecular Weight: 374.48

Names and Identifiers

Canonical SMILES:  O=C(OCCCN1CCN(c2ccccc2)CC1)c1cccc2ccccc12

Standard InChI:  InChI=1S/C24H26N2O2/c27-24(23-13-6-9-20-8-4-5-12-22(20)23)28-19-7-14-25-15-17-26(18-16-25)21-10-2-1-3-11-21/h1-6,8-13H,7,14-19H2

Standard InChI Key:  KZHMQBMDARGNNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276588

   ---

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: 374.48

Molecular Weight (Monoisotopic): 374.1994

AlogP: 4.21

#Rotatable Bonds: 6

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.07

CX LogP: 4.78

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.18

References

1. Aranha CMSQ, Reiner-Link D, Leitzbach LR, Lopes FB, Stark H, Fernandes JPS..  (2023)  Multitargeting approaches to cognitive impairment: Synthesis of aryl-alkylpiperazines and assessment at cholinesterases, histamine H₃ and dopamine D₃ receptors.,  78  [PMID:36542960] [10.1016/j.bmc.2022.117132]

Source

Source(1):

• Scientific Literature