2-(6-(ethyl(3-fluorobenzyl)amino)hexyl)-6-(2-hydroxy-5-nitrophenyl)pyridazin-3(2H)-one

ID: ALA5188135

Chembl Id: CHEMBL5188135

PubChem CID: 168279681

Max Phase: Preclinical

Molecular Formula: C25H29FN4O4

Molecular Weight: 468.53

Names and Identifiers

Canonical SMILES:  CCN(CCCCCCn1nc(-c2cc([N+](=O)[O-])ccc2O)ccc1=O)Cc1cccc(F)c1

Standard InChI:  InChI=1S/C25H29FN4O4/c1-2-28(18-19-8-7-9-20(26)16-19)14-5-3-4-6-15-29-25(32)13-11-23(27-29)22-17-21(30(33)34)10-12-24(22)31/h7-13,16-17,31H,2-6,14-15,18H2,1H3

Standard InChI Key:  NCXQHNBQBRMVCB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188135

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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: 468.53

Molecular Weight (Monoisotopic): 468.2173

AlogP: 4.75

#Rotatable Bonds: 12

Polar Surface Area: 101.50

Molecular Species: ZWITTERION

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.32

CX Basic pKa: 9.28

CX LogP: 3.63

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.91

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