ID: ALA4292965

Max Phase: Preclinical

Molecular Formula: C22H24N2O

Molecular Weight: 332.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(N2CCN(CCOc3ccc4ccccc4c3)CC2)cc1

Standard InChI:  InChI=1S/C22H24N2O/c1-2-8-21(9-3-1)24-14-12-23(13-15-24)16-17-25-22-11-10-19-6-4-5-7-20(19)18-22/h1-11,18H,12-17H2

Standard InChI Key:  BZYYAAZMVZHGLB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 332.45

Molecular Weight (Monoisotopic): 332.1889

AlogP: 4.04

#Rotatable Bonds: 5

Polar Surface Area: 15.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.88

CX LogP: 4.56

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.23

References

1. Paudel S, Min X, Acharya S, Khadka DB, Yoon G, Kim KM, Cheon SH..  (2018)  Design, synthesis, and systematic evaluation of 4-arylpiperazine- and 4-benzylpiperidine napthyl ethers as inhibitors of monoamine neurotransmitters reuptake.,  26  (20): [PMID:30293797] [10.1016/j.bmc.2018.09.033]

2. 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