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

ID: ALA5270288

Chembl Id: CHEMBL5270288

Max Phase: Preclinical

Molecular Formula: C17H22N2O3

Molecular Weight: 302.37

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCOC(=O)c2cc3ccccc3o2)CC1

Standard InChI:  InChI=1S/C17H22N2O3/c1-18-8-10-19(11-9-18)7-4-12-21-17(20)16-13-14-5-2-3-6-15(14)22-16/h2-3,5-6,13H,4,7-12H2,1H3

Standard InChI Key:  GGNUYNZGWZFYLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270288

   ---

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: 302.37

Molecular Weight (Monoisotopic): 302.1630

AlogP: 2.23

#Rotatable Bonds: 5

Polar Surface Area: 45.92

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.12

CX LogP: 1.98

CX LogD: 1.19

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -1.09

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