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

ID: ALA5179810

Chembl Id: CHEMBL5179810

PubChem CID: 168273802

Max Phase: Preclinical

Molecular Formula: C29H39N5O3

Molecular Weight: 505.66

Names and Identifiers

Canonical SMILES:  CCN(CCCCCCn1nc(-c2cc(NC(C)=O)ccc2O)ccc1=O)Cc1ccccc1N(C)C

Standard InChI:  InChI=1S/C29H39N5O3/c1-5-33(21-23-12-8-9-13-27(23)32(3)4)18-10-6-7-11-19-34-29(37)17-15-26(31-34)25-20-24(30-22(2)35)14-16-28(25)36/h8-9,12-17,20,36H,5-7,10-11,18-19,21H2,1-4H3,(H,30,35)

Standard InChI Key:  PNJAZXJXBGGURX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179810

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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: 505.66

Molecular Weight (Monoisotopic): 505.3053

AlogP: 4.72

#Rotatable Bonds: 13

Polar Surface Area: 90.70

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.56

CX Basic pKa: 9.47

CX LogP: 3.22

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.52

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