N-(3-(1-(6-(ethyl(2-methoxybenzyl)amino)hexyl)-6-oxo-1,6-dihydropyridazin-3-yl)-4-hydroxyphenyl)acetamide

ID: ALA5204683

Chembl Id: CHEMBL5204683

PubChem CID: 168297536

Max Phase: Preclinical

Molecular Formula: C28H36N4O4

Molecular Weight: 492.62

Names and Identifiers

Canonical SMILES:  CCN(CCCCCCn1nc(-c2cc(NC(C)=O)ccc2O)ccc1=O)Cc1ccccc1OC

Standard InChI:  InChI=1S/C28H36N4O4/c1-4-31(20-22-11-7-8-12-27(22)36-3)17-9-5-6-10-18-32-28(35)16-14-25(30-32)24-19-23(29-21(2)33)13-15-26(24)34/h7-8,11-16,19,34H,4-6,9-10,17-18,20H2,1-3H3,(H,29,33)

Standard InChI Key:  ACIBBJLXURJPAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204683

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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: 492.62

Molecular Weight (Monoisotopic): 492.2737

AlogP: 4.67

#Rotatable Bonds: 13

Polar Surface Area: 96.69

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.45

CX Basic pKa: 9.09

CX LogP: 3.18

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.49

References

1. Shi Y, Zhang H, Song Q, Yu G, Liu Z, Zhong F, Tan Z, Liu X, Deng Y..  (2022)  Development of novel 2-aminoalkyl-6-(2-hydroxyphenyl)pyridazin-3(2H)-one derivatives as balanced multifunctional agents against Alzheimer's disease.,  230  [PMID:35026532] [10.1016/j.ejmech.2021.114098]

Source

Source(1):

• Scientific Literature