ID: ALA5270315

Max Phase: Preclinical

Molecular Formula: C18H22N2O2

Molecular Weight: 298.39

Representations

Canonical SMILES:  CN1CCN(CCOC(=O)c2cccc3ccccc23)CC1

Standard InChI:  InChI=1S/C18H22N2O2/c1-19-9-11-20(12-10-19)13-14-22-18(21)17-8-4-6-15-5-2-3-7-16(15)17/h2-8H,9-14H2,1H3

Standard InChI Key:  IEJMYUYSFPAOOH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 298.39

Molecular Weight (Monoisotopic): 298.1681

AlogP: 2.24

#Rotatable Bonds: 4

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.72

CX LogP: 2.83

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.08

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