N-[3-[4-(4-pyridyl)piperazin-1-yl]propyl]benzofuran-2-carboxamide

ID: ALA5265920

Chembl Id: CHEMBL5265920

Max Phase: Preclinical

Molecular Formula: C21H24N4O2

Molecular Weight: 364.45

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCN(c2ccncc2)CC1)c1cc2ccccc2o1

Standard InChI:  InChI=1S/C21H24N4O2/c26-21(20-16-17-4-1-2-5-19(17)27-20)23-8-3-11-24-12-14-25(15-13-24)18-6-9-22-10-7-18/h1-2,4-7,9-10,16H,3,8,11-15H2,(H,23,26)

Standard InChI Key:  RQSAPWKYJYONRT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5265920

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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: 364.45

Molecular Weight (Monoisotopic): 364.1899

AlogP: 2.77

#Rotatable Bonds: 6

Polar Surface Area: 61.61

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.73

CX LogP: 1.73

CX LogD: 0.56

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.63

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