ID: ALA5176418

Max Phase: Preclinical

Molecular Formula: C29H41N5O2

Molecular Weight: 491.68

Representations

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

Standard InChI:  InChI=1S/C29H41N5O2/c1-6-33(22-23-13-9-10-14-27(23)32(4)5)19-11-7-8-12-20-34-29(36)18-16-26(30-34)25-21-24(31(2)3)15-17-28(25)35/h9-10,13-18,21,35H,6-8,11-12,19-20,22H2,1-5H3

Standard InChI Key:  LUSWYKZXSSNJEA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 491.68

Molecular Weight (Monoisotopic): 491.3260

AlogP: 4.83

#Rotatable Bonds: 13

Polar Surface Area: 64.84

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.74

CX Basic pKa: 9.13

CX LogP: 4.40

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.31

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