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

ID: ALA5179648

Chembl Id: CHEMBL5179648

PubChem CID: 168274262

Max Phase: Preclinical

Molecular Formula: C26H32N4O5

Molecular Weight: 480.57

Names and Identifiers

Canonical SMILES:  CCN(CCCCCCn1nc(-c2cc([N+](=O)[O-])ccc2O)ccc1=O)Cc1ccccc1OC

Standard InChI:  InChI=1S/C26H32N4O5/c1-3-28(19-20-10-6-7-11-25(20)35-2)16-8-4-5-9-17-29-26(32)15-13-23(27-29)22-18-21(30(33)34)12-14-24(22)31/h6-7,10-15,18,31H,3-5,8-9,16-17,19H2,1-2H3

Standard InChI Key:  RRTCTVVIGOYJSW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179648

   ---

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: 480.57

Molecular Weight (Monoisotopic): 480.2373

AlogP: 4.62

#Rotatable Bonds: 13

Polar Surface Area: 110.73

Molecular Species: ZWITTERION

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.32

CX Basic pKa: 8.91

CX LogP: 3.31

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -1.49

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