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

ID: ALA5173121

Chembl Id: CHEMBL5173121

PubChem CID: 168275237

Max Phase: Preclinical

Molecular Formula: C27H35N5O4

Molecular Weight: 493.61

Names and Identifiers

Canonical SMILES:  CCN(CCCCCCn1nc(-c2cc([N+](=O)[O-])ccc2O)ccc1=O)Cc1ccccc1N(C)C

Standard InChI:  InChI=1S/C27H35N5O4/c1-4-30(20-21-11-7-8-12-25(21)29(2)3)17-9-5-6-10-18-31-27(34)16-14-24(28-31)23-19-22(32(35)36)13-15-26(23)33/h7-8,11-16,19,33H,4-6,9-10,17-18,20H2,1-3H3

Standard InChI Key:  AHCLZVRKIONRHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173121

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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: 493.61

Molecular Weight (Monoisotopic): 493.2689

AlogP: 4.67

#Rotatable Bonds: 13

Polar Surface Area: 104.74

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: 9.40

CX LogP: 3.59

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.21

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