6-(5-(dimethylamino)-2-hydroxyphenyl)-2-(6-(ethyl(2-methoxybenzyl)amino)hexyl)pyridazin-3(2H)-one

ID: ALA5200573

Chembl Id: CHEMBL5200573

PubChem CID: 168291328

Max Phase: Preclinical

Molecular Formula: C28H38N4O3

Molecular Weight: 478.64

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H38N4O3/c1-5-31(21-22-12-8-9-13-27(22)35-4)18-10-6-7-11-19-32-28(34)17-15-25(29-32)24-20-23(30(2)3)14-16-26(24)33/h8-9,12-17,20,33H,5-7,10-11,18-19,21H2,1-4H3

Standard InChI Key:  WHSAAHBYBUISFJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200573

   ---

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: 478.64

Molecular Weight (Monoisotopic): 478.2944

AlogP: 4.77

#Rotatable Bonds: 13

Polar Surface Area: 70.83

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.58

CX Basic pKa: 8.81

CX LogP: 4.42

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.33

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