3-(4-Methylpiperazin-1-yl)propyl naphthalene-2-carboxylate

ID: ALA5270151

Chembl Id: CHEMBL5270151

Max Phase: Preclinical

Molecular Formula: C19H24N2O2

Molecular Weight: 312.41

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCOC(=O)c2ccc3ccccc3c2)CC1

Standard InChI:  InChI=1S/C19H24N2O2/c1-20-10-12-21(13-11-20)9-4-14-23-19(22)18-8-7-16-5-2-3-6-17(16)15-18/h2-3,5-8,15H,4,9-14H2,1H3

Standard InChI Key:  XGWTYMRRVDFIEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270151

   ---

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: 312.41

Molecular Weight (Monoisotopic): 312.1838

AlogP: 2.63

#Rotatable Bonds: 5

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: 8.18

CX LogP: 2.89

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.94

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