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

ID: ALA5190924

Chembl Id: CHEMBL5190924

PubChem CID: 168286882

Max Phase: Preclinical

Molecular Formula: C27H33FN4O3

Molecular Weight: 480.58

Names and Identifiers

Canonical SMILES:  CCN(CCCCCCn1nc(-c2cc(NC(C)=O)ccc2O)ccc1=O)Cc1cccc(F)c1

Standard InChI:  InChI=1S/C27H33FN4O3/c1-3-31(19-21-9-8-10-22(28)17-21)15-6-4-5-7-16-32-27(35)14-12-25(30-32)24-18-23(29-20(2)33)11-13-26(24)34/h8-14,17-18,34H,3-7,15-16,19H2,1-2H3,(H,29,33)

Standard InChI Key:  UUODPXIRRTZBLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190924

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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: 480.58

Molecular Weight (Monoisotopic): 480.2537

AlogP: 4.80

#Rotatable Bonds: 12

Polar Surface Area: 87.46

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.54

CX Basic pKa: 9.37

CX LogP: 3.32

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.89

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