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

ID: ALA5181578

Chembl Id: CHEMBL5181578

PubChem CID: 168277955

Max Phase: Preclinical

Molecular Formula: C27H35FN4O2

Molecular Weight: 466.60

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H35FN4O2/c1-4-31(20-21-11-7-8-12-25(21)30(2)3)17-9-5-6-10-18-32-27(34)16-14-24(29-32)23-19-22(28)13-15-26(23)33/h7-8,11-16,19,33H,4-6,9-10,17-18,20H2,1-3H3

Standard InChI Key:  OQRYEPFIDRQUCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181578

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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: 466.60

Molecular Weight (Monoisotopic): 466.2744

AlogP: 4.90

#Rotatable Bonds: 12

Polar Surface Area: 61.60

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.37

CX Basic pKa: 9.44

CX LogP: 4.02

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.53

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